02628nas a2200265 4500008004100000022001400041245019800055210006900253260007400322300001400396490000700410520155800417653003201975653002202007653002602029653002202055100002002077700001802097700001802115700002402133700003202157700002202189700002702211856012402238 2013 eng d a0301-485100aFunctional characterization, homology modeling and docking studies of beta-glucosidase responsible for bioactivation of cyanogenic hydroxynitrile glucosides from Leucaena leucocephala (subabul)0 aFunctional characterization homology modeling and docking studie aVAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDSbSPRINGERcFEB a1351-13630 v403 a

Glycosyl hydrolase family 1 beta-glucosidases are important enzymes that serve many diverse functions in plants including defense, whereby hydrolyzing the defensive compounds such as hydroxynitrile glucosides. A hydroxynitrile glucoside cleaving beta-glucosidase gene (Llbglu1) was isolated from Leucaena leucocephala, cloned into pET-28a (+) and expressed in E. coli BL21 (DE3) cells. The recombinant enzyme was purified by Ni-NTA affinity chromatography. The optimal temperature and pH for this beta-glucosidase were found to be 45 A degrees C and 4.8, respectively. The purified Llbglu1 enzyme hydrolyzed the synthetic glycosides, pNPGlucoside (pNPGlc) and pNPGalactoside (pNPGal). Also, the enzyme hydrolyzed amygdalin, a hydroxynitrile glycoside and a few of the tested flavonoid and isoflavonoid glucosides. The kinetic parameters K (m) and V (max) were found to be 38.59 mu M and 0.8237 mu M/mg/min for pNPGlc, whereas for pNPGal the values were observed as 1845 mu M and 0.1037 mu M/mg/min. In the present study, a three dimensional (3D) model of the Llbglu1 was built by MODELLER software to find out the substrate binding sites and the quality of the model was examined using the program PROCHEK. Docking studies indicated that conserved active site residues are Glu 199, Glu 413, His 153, Asn 198, Val 270, Asn 340, and Trp 462. Docking of rhodiocyanoside A with the modeled Llbglu1 resulted in a binding with free energy change (Delta G) of -5.52 kcal/mol on which basis rhodiocyanoside A could be considered as a potential substrate.

10aGlycosyl hydrolase family 110ahomology modeling10aLeucaena leucocephala10aMolecular docking1 aShaik, Noor, M.1 aMisra, Anurag1 aSingh, Somesh1 aFatangare, Amol, B.1 aRamakumar, Suryanarayanarao1 aRawal, Shuban, K.1 aKhan, Bashir, Mohammad uhttps://library.ncl.res.in/content/functional-characterization-homology-modeling-and-docking-studies-beta-glucosidase-001841nas a2200265 4500008004100000022001400041245009000055210006900145260007900214300000800293490000700301520090900308653002601217653002501243653002401268653002201292653002501314653002201339653001601361100002001377700002401397700001901421700001601440856011901456 2014 eng d a1093-326300aMolecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets0 aMolecular recognition pattern of cytotoxic alkaloid vinblastine  a360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USAbELSEVIER SCIENCE INCcNOV a1-90 v543 a

Vinblastine (VLB), a cytotoxic alkaloid is used extensively against various cancer types and the crystal structure of its tubulin complex is already known. Multitarget affinity of vinblastine has been investigated and the nature of binding with biological receptors namely, duplex DNA and Human serum albumin (HSA) has been compared to the binding characteristics of its known complex with natural high affinity receptor tubulin using molecular docking and QM-MM calculations. VLB is found to interact with DNA as well as HSA protein, though, with weaker affinity as compared to tubulin. Analysis of various docked complexes revealed that the H-bonds and cation-pi bonds do not have significant contribution to the binding interactions and despite its large size, VLB remains in relaxed conformation and fits in the hydrophobic regions on the receptors. (C) 2014 Elsevier Inc. All rights reserved.

10aDrug-DNA interactions10aDrug-protein binding10aHuman serum albumin10aMolecular docking10aMultitarget affinity10aQM-MM calculation10aVinblastine1 aPandya, Prateek1 aAgarwal, Lokesh, Kr1 aGupta, Neelima1 aPal, Sourav uhttps://library.ncl.res.in/content/molecular-recognition-pattern-cytotoxic-alkaloid-vinblastine-multiple-targets-002057nas a2200289 4500008004100000022001400041245010400055210006900159260011100228300001200339490000700351520101200358653002101370653002001391653002101411653002201432653001101454653002301465653002301488653001601511653002201527100003301549700001901582700002101601700001501622856013001637 2015 eng d a1386-207300aDesign and development of cheminfocloud: an integrated cloud enabled platform for virtual screening0 aDesign and development of cheminfocloud an integrated cloud enab aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN a604-6190 v183 a

The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.

10aChemoinformatics10acloud computing10amachine learning10aMolecular docking10aOpenVz10asequence alignment10aspectra prediction10atext mining10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aPandit, Deepak1 aBhavasar, Arvind1 aVyas, Renu uhttps://library.ncl.res.in/content/design-and-development-cheminfocloud-integrated-cloud-enabled-platform-virtual-screening-002697nas a2200241 4500008004100000022001400041245015300055210006900208260008600277300001400363490000700377520171200384653002402096653002902120653003702149653002202186653002602208100002202234700002402256700001902280700002802299856012802327 2015 eng d a0739-110200aDistinct molecular features facilitating ice-binding mechanisms in hyperactive antifreeze proteins closely related to an Antarctic sea ice bacterium0 aDistinct molecular features facilitating icebinding mechanisms i a530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USAbTAYLOR & FRANCIS INCcJUL a1424-14410 v333 a

Antifreeze proteins or ice-binding proteins (IBPs) facilitate the survival of certain cellular organisms in freezing environment by inhibiting the growth of ice crystals in solution. Present study identifies orthologs of the IBP of Colwellia sp. SLW05, which were obtained from a wide range of taxa. Phylogenetic analysis on the basis of conserved regions (predicted as the `ice-binding domain' [IBD]) present in all the orthologs, separates the bacterial and archaeal orthologs from that of the eukaryotes'. Correspondence analysis pointed out that the bacterial and archaeal IBDs have relatively higher average hydrophobicity than the eukaryotic members. IBDs belonging to bacterial as well as archaeal AFPs contain comparatively more strands, and therefore are revealed to be under higher evolutionary selection pressure. Molecular docking studies prove that the ice crystals form more stable complex with the bacterial as well as archaeal proteins than the eukaryotic orthologs. Analysis of the docked structures have traced out the ice-binding sites (IBSs) in all the orthologs which continue to facilitate ice-binding activity even after getting mutated with respect to the well-studied IBSs of Typhula ishikariensis and notably, all these mutations performing ice-binding using `anchored clathrate mechanism' have been found to prefer polar and hydrophilic amino acids. Horizontal gene transfer studies point toward a strong selection pressure favoring independent evolution of the IBPs in some polar organisms including prokaryotes as well as eukaryotes because these proteins facilitate the polar organisms to acclimatize to the adversities in their niche, thus safeguarding their existence.

10aantifreeze proteins10ahorizontal gene transfer10aice-recrystallization inhibition10aMolecular docking10aPhylogenetic analysis1 aBanerjee, Rachana1 aChakraborti, Pratim1 aBhowmick, Rupa1 aMukhopadhyay, Subhasish uhttps://library.ncl.res.in/content/distinct-molecular-features-facilitating-ice-binding-mechanisms-hyperactive-antifreeze-102809nas a2200265 4500008004100000022001400041245012900055210006900184260010600253300001000359490000700369520184100376653001102217653002002228653002002248653002302268653002202291653003402313653001002347653001402357653001402371100001702385700001902402856012202421 2015 eng d a0010-482500aGenome-wide identification and structure-function studies of proteases and protease inhibitors in cicer arietinum (chickpea)0 aGenomewide identification and structurefunction studies of prote aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcJAN a67-810 v563 a

Background: Proteases are a family of enzymes present in almost all living organisms. In plants they are involved in many biological processes requiring stress response in situations such as water deficiency, pathogen attack, maintaining protein content of the cell, programmed cell death, senescence, reproduction and many more. Similarly, protease inhibitors (PIs) are involved in various important functions like suppression of invasion by pathogenic nematodes, inhibition of spores-germination and mycelium growth of Alternaria alternata and response to wounding and fungal attack. As much as we know, no genome-wide study of proteases together with proteinaceous PIs is reported in any of the sequenced genomes till now. Methods: Phylogenetic studies and domain analysis of proteases were carried out to understand the molecular evolution as well as gene and protein features. Structural analysis was carried out to explore the binding mode and affinity of PIs for cognate proteases and prolyl oligopeptidase protease with inhibitor ligand. Results: In the study reported here, a significant number of proteases and PIs were identified in chickpea genome. The gene expression profiles of proteases and Pis in five different plant tissues revealed a differential expression pattern in more than one plant tissue. Molecular dynamics studies revealed the formation of stable complex owing to increased number of protein-ligand and inter and intramolecular protein-protein hydrogen bonds. Discussion: The genome-wide identification, characterization, evolutionary understanding, gene expression, and structural analysis of proteases and Pis provide a framework for future analysis when defining their roles in stress response and developing a more stress tolerant variety of chickpea. (C) 2014 Elsevier Ltd. All rights reserved.

10aDomain10aGene expression10aGenome analysis10aHomology modelling10aMolecular docking10amolecular dynamics simulation10aMotif10aOrthologs10aPhylogeny1 aSharma, Ranu1 aSuresh, C., G. uhttps://library.ncl.res.in/content/genome-wide-identification-and-structure-function-studies-proteases-and-protease-002479nas a2200241 4500008004100000022001400041245010300055210006900158260005700227300000800284490000700292520161300299653002101912653001501933653002201948653003301970653002002003100001902023700001802042700002702060700002202087856012802109 2015 eng d a1610-294000aIn silico ligand binding studies of cyanogenic beta-glucosidase, dhurrinase-2 from Sorghum bicolor0 aIn silico ligand binding studies of cyanogenic betaglucosidase d a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcJUL a1840 v213 a

Dhurrinase, a cyanogenic beta-glucosidase from Sorghum bicolor is the key enzyme responsible for the hydrolysis of dhurrin to produce toxic hydrogen cyanide, as a part of plant defence mechanism. Dhurrinase 1 (SbDhr1) and dhurrinase 2 (SbDhr2), two isozymes have been isolated and characterized from S. bicolor. However, there is no information in the literature about the three dimensional (3D) structure of SbDhr2 and molecular interactions involved between the protein and ligand. In this study, the three dimensional structure of SbDhr2 was built based on homology modeling by using the X-ray crystallographic structure of its close homologue SbDhr1 as the template. The generated 3D model was energy minimized and the quality was validated by Ramachndran plot, various bioinformatic tools and their relevant parameters. Stability, folding-unfolding and flexibility of the modeled SbDhr2 was evaluated on the basis of RMSD, radius of gyration (R-g) and RMSF values respectively, obtained through molecular dynamic (MD) simulation. Further, molecular docking was performed with its natural substrate dhurrin, one substrate analogue, three un-natural substrates, and one inhibitor. Analysis of molecular interactions in the SbDhr2-ligand complexes revealed the key amino acid residues responsible to stabilize the ligands within the binding pocket through non-bonded interactions and some of them were found to be conserved (Glu239, Tyr381, Trp426, Glu454, Trp511). Reasonably broader substrate specificity of SbDhr2 was explained through the wider entrance passage observed in comparison to SbDhr1.

10abeta-Glucosidase10aDhurrinase10aMolecular docking10aMolecular dynamic simulation10aSorghum bicolor1 aMahajan, Chavi1 aPatel, Krunal1 aKhan, Bashir, Mohammad1 aRawal, Shuban, S. uhttps://library.ncl.res.in/content/silico-ligand-binding-studies-cyanogenic-beta-glucosidase-dhurrinase-2-sorghum-bicolor-102321nas a2200313 4500008004100000022001400041245010700055210006900162260010600231300001400337490000700351520123800358653000601596653000601602653001701608653002801625653001701653653002201670653001301692653001301705100002501718700002701743700002401770700002301794700002301817700001901840700002101859856012701880 2016 eng d a0960-894X00aSynthesis and antitubercular activity of new 1,3,4-oxadiazoles bearing pyridyl and thiazolyl scaffolds0 aSynthesis and antitubercular activity of new 134oxadiazoles bear aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAUG a3646-36510 v263 a

In search of more potent and safe new antitubercular agents, here new 2-pyridinyl substituted thiazolyl-5-aryl-1,3,4-oxadiazoles (6a-o), have been designed and synthesized using thionicotinamide as a starting, following novel multistep synthetic route. An intermediate, pyridinyl substituted thiazolyl acid hydrazide (4) when condensed with benzoic acids/nicotinic acids (5a-o) in the presence of silica supported POCl3 yielded better to excellent yields of the title compounds. All the synthesized compounds (6a-o) and intermediate acid hydrazide (4) have been screened for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra (MTB) and Mycobacterium bovis BCG. Amongst them, 6f, 6j, 6l and 6o have revealed promising activity against M. bovis BCG at concentrations less than 3 mu g/mL. These compounds have shown low cytotoxicity (CC50: > 100 mu g/mL) towards four human cancer cell lines. Molecular docking study has also been performed against mycobacterial enoyl reductase (InhA) enzyme to gain an insight into the binding modes of these molecules and recorded good binding affinity. The ADME properties the title products have also been analyzed. (C) 2016 Elsevier Ltd. All rights reserved.

10a110a310a4-Oxadiazole10aAntitubercular activity10aCytotoxicity10aMolecular docking10aPyridine10aThiazole1 aDhumal, Sambhaji, T.1 aDeshmukh, Amarsinh, R.1 aBhosle, Manisha, R.1 aKhedkar, Vijay, M.1 aNawale, Laxman, U.1 aSarkar, Dhiman1 aMane, Ramrao, A. uhttps://library.ncl.res.in/content/synthesis-and-antitubercular-activity-new-134-oxadiazoles-bearing-pyridyl-and-thiazolyl02318nas a2200265 4500008004100000022001400041245006800055210006600123260007100189300001200260490000600272520144900278653002201727653001701749653001701766653001201783653002201795100002401817700002201841700002301863700002301886700001901909700002601928856009801954 2016 eng d a1948-587500aSynthesis and antitubercular activity of new benzo[b]thiophenes0 aSynthesis and antitubercular activity of new benzobthiophenes a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAUG a751-7560 v73 a

In vitro and ex vivo efficacies of four series of benzo[b]thiophene-2-carboxylic acid derivatives were studied against Mycobacterium tuberculosis H37Ra (MTB). Benzo[b]thiophenes were also tested in vitro against multidrug resistant Mycobacterium tuberculosis H37Ra (MDR-MTB), and 7b was found to be highly active against A- and DMDR-MTB/MTB (MIC ranges 2.73-22.86 mu g/mL). The activity of all benzo[b]-thiophenes against M. bovis BCG (BCG) was also assessed grown under aerobic and under conditions of oxygen depletion. Compounds 8c and 8g showed significant activity with MICs of 0.60 and 0.61 mu g/mL against dormant BCG. The low cytotoxicity and high selectivity index data against human cancer cell lines, HeLa, Panc-1, and THP-1 indicate the potential importance of the development of benzo[b]thiophene-based 1,3-diketones and flavones as lead candidates to treat mycobacterial infections. Molecular docking studies into the active site of DprE1 (Decaprenylphosphoryl-beta-n-ribose-2'-epimerase) enzyme revealed a similar binding mode to native ligand in the crystal structure thereby helping to understand the ligand protein interactions and establish a structural basis for inhibition of MTB. In summary, its good activity in in vitro and ex vivo model, as well as its activity against multidrug-resistant M. tuberculosis H37Ra in a potentially latent state, makes 7b an attractive drug candidate for the therapy of tuberculosis.

10aBenzo[b]thiophene10aCytotoxicity10aM. Bovis BCG10aMDR-MTB10aMolecular docking1 aMahajan, Pravin, S.1 aNikam, Mukesh, D.1 aNawale, Laxman, U.1 aKhedkar, Vijay, M.1 aSarkar, Dhiman1 aGill, Charansingh, H. uhttps://library.ncl.res.in/content/synthesis-and-antitubercular-activity-new-benzobthiophenes02543nas a2200325 4500008004100000022001400041245016900055210006900224260010700293300001400400490000700414520138800421653000601809653000601815653001701821653002801838653001701866653001101883653002201894653001301916100001801929700001901947700001801966700001901984700001902003700002302022700002102045700001902066856013202085 2016 eng d a0960-894X00aSynthesis, biological evaluation and molecular docking study of some novel indole and pyridine based 1,3,4-oxadiazole derivatives as potential antitubercular agents0 aSynthesis biological evaluation and molecular docking study of s aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAPR  a1776-17830 v263 a

A series of indole and pyridine based 1,3,4-oxadiazole derivatives 5a-t were synthesized and evaluated for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Ra (MTB) and Mycobacterium bovis BCG both in active and dormant state. Compounds 5b, 5e, 5g and 5q exhibited very good antitubercular activity. All the newly synthesized compounds 5a-t were further evaluated for antiproliferative activity against HeLa, A549 and PANC-1 cell lines using modified MTT assay and found to be noncytotoxic. On the basis of cytotoxicity and MIC values against Mycobacterium bovis BCG, selectivity index (SI) of most active compounds 5b, 5e, 5g and 5q was calculated (SI = GI(50)/MIC) in active and dormant state. Compounds 5b, 5e and 5g demonstrated SI values >= 10 against all three cell lines and were found to safe for advance screening. Compounds 5a-t were further screened for their antibacterial activity against four bacteria strains to assess their selectivity towards MTB. In addition, the molecular docking studies revealed the binding modes of these compounds in active site of enoyl reductase (InhA), which in turn helped to establish a structural basis of inhibition of mycobacteria. The potency, low cytotoxicity and selectivity of these compounds make them valid lead compounds for further optimization. (C) 2016 Elsevier Ltd. All rights reserved.

10a110a310a4-Oxadiazole10aAntitubercular activity10aCytotoxicity10aIndole10aMolecular docking10aPyridine1 aDesai, N., C.1 aSomani, Hardik1 aTrivedi, Amit1 aBhatt, Kandarp1 aNawale, Laxman1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/synthesis-biological-evaluation-and-molecular-docking-study-some-novel-indole-and-pyridine-002359nas a2200301 4500008004100000022001400041245019600055210006900251260006500320300000800385490000700393520123800400653000601638653000601644653001801650653002401668653002101692653002201713653002101735653001501756100002401771700002201795700003001817700002601847700003101873700003001904856012301934 2016 eng d a1420-304900aUltrasound- and molecular sieves-assisted synthesis, molecular docking and antifungal evaluation of 5-(4-(benzyloxy)-substituted phenyl)-3-((phenylamino)methyl)-1,3,4-oxadiazole-2(3H)-thiones0 aUltrasound and molecular sievesassisted synthesis molecular dock aST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLANDbMDPI AGcMAY a4840 v213 a

A novel series of 5-(4-(benzyloxy) substituted phenyl)-3-((phenyl amino) methyl)-1,3,4-oxadiazole-2(3H)-thione Mannich bases 6a-o were synthesized in good yield from the key compound 5-(4-(benzyloxy) phenyl)-1,3,4-oxadiazole-2(3H)-thione by aminomethylation with paraformaldehyde and substituted amines using molecular sieves and sonication as green chemistry tools. The antifungal activity of the new products was evaluated against seven human pathogenic fungal strains, namely, Candida albicans ATCC 24433, Candida albicans ATCC 10231, Candida glabrata NCYC 388, Cryptococcus neoformans ATCC 34664, Cryptococcus neoformans PRL 518, Aspergillus fumigatus NCIM 902 and Aspergillus niger ATCC 10578. The synthesized compounds 6d, 6f, 6g, 6h and 6j exhibited promising antifungal activity against the tested fungal pathogens. In molecular docking studies, derivatives 6c, 6f and 6i showed good binding at the active site of C. albicans cytochrome P450 enzyme lanosterol 14 alpha-demethylase. The in vitro antifungal activity results and docking studies indicated that the synthesized compounds have potential antifungal activity and can be further optimized as privileged scaffolds to design and develop potent antifungal drugs.

10a110a310a4-oxadiazoles10aAntifungal activity10aMannich reaction10aMolecular docking10aMolecular sieves10aUltrasound1 aNimbalkar, Urja, D.1 aTupe, Santosh, G.1 aVazquez, Julio, A. Seijas1 aKhan, Firoz, A. Kalam1 aSangshetti, Jaiprakash, N.1 aNikalje, Anna, Pratima G. uhttps://library.ncl.res.in/content/ultrasound-and-molecular-sieves-assisted-synthesis-molecular-docking-and-antifungal02659nas a2200277 4500008004100000022001400041245011000055210006900165260011100234300001200345490000700357520164400364653000902008653001202017653002202029653003602051653002602087653002202113653000902135100002202144700001902166700002902185700002202214700002502236856012002261 2016 eng d a1386-207300aVirtual screening techniques to probe the antimalarial activity of some traditionally used phytochemicals0 aVirtual screening techniques to probe the antimalarial activity  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJUL a572-5910 v193 a

Malaria parasites show resistance to most of the antimalarial drugs and hence developing antimalarials which can act on multitargets rather than a single target will be a promising strategy of drug design. Here we report a new approach by which virtual screening of 292 unique phytochemicals present in 72 traditionally important herbs is used for finding out inhibitors of plasmepsin-2 and falcipain-2 for antimalarial activity against P. falciparum. Initial screenings of the selected molecules by Random Forest algorithm model of Weka using the bioassay datasets AID 504850 and AID 2302 screened 120 out of the total 292 phytochemicals to be active against the targets. Toxtree scan cautioned 21 compounds to be either carcinogenic or mutagenic and were thus removed for further analysis. Out of the remaining 99 compounds, only 46 compounds offered drug-likeness as per the `rule of five' criteria. Out of ten antimalarial drug targets, only two target proteins such as 3BPF and 3PNR of falcipain-2 and 1PFZ and 2BJU of plasmepsin-2 are selected as targets. The potential binding of the selected 46 compounds to the active sites of these four targets was analyzed using MOE software. The docked conformations and the interactions with the binding pocket residues of the target proteins were understood by `Ligplot' analysis. It has been found that 8 compounds are dual inhibitors of falcipain-2 and plasmepsin-2, with the best binding energies. Compound 117 (6aR, 12aS)-12a-Hydroxy-9-methoxy-2,3-dimethylenedioxy-8-prenylrotenone (Usaratenoid C) present in the plant Millettia usaramensis showed maximum molecular docking score.

10aADME10amalaria10aMolecular docking10amolecular operating environment10aPlasmodium falciparum10avirtual screening10aweka1 aShibi, Indira, G.1 aAswathy, Lilly1 aJisha, Radhakrishnan, S.1 aMasand, Vijay, H.1 aGajbhiye, Jayant, M. uhttps://library.ncl.res.in/content/virtual-screening-techniques-probe-antimalarial-activity-some-traditionally-used01940nas a2200253 4500008004100000022001400041245011300055210006900168260000900237300001000246490000800256520107200264653002201336653002201358653002001380653002201400100002301422700002801445700002401473700002401497700002301521700002101544856012101565 2017 eng d a0020-169300aSynthesis, structure and DNA interaction studies of bisphosphoramides: theoretical and experimental insights0 aSynthesis structure and DNA interaction studies of bisphosphoram cMAY  a84-910 v4613 a

New bisphosphoramides (having phenyl (EDAPOPh(2)) and ethoxy (EDADEP) substituents attached to phosphoryl groups bridged with ethylenediamine spacer) are synthesized and structurally characterized by spectroscopic techniques as well as elemental analysis. The molecular structure of EDAPOPh(2) was determined by single crystal X-ray diffraction technique. The interaction of these bisphosphoramides with calf thymus DNA (ct-DNA) is investigated using UV-Visible absorption and fluorescence spectral data as well as the DFT calculations. These studies reveal that EDAPOPh(2) and EDADEP interact with DNA in a partial intercalation mode. The intrinsic binding constants K-b of two different bisphosphoramides with ct-DNA were determined by fluorescence spectroscopy as 2.08 x 10(4) and 3.86 x 10(4) M-1 respectively. The results indicated that the two compounds bind to ct-DNA with different binding affinities, i.e. EDAPOPh(2) > EDADEP. The binding mechanism of these bisphosphoramides to ct-DNA is also discussed. (C) 2017 Elsevier B.V. All rights reserved.

10aBisphosphoramides10acrystal structure10aDNA interaction10aMolecular docking1 aGoud, Veerashekhar1 aSivaramakrishna, Akella1 aVijayakrishna, Kari1 aRao, C., V. S. Brah1 aKhedkar, Vijay, M.1 aJha, Prakash, C. uhttps://library.ncl.res.in/content/synthesis-structure-and-dna-interaction-studies-bisphosphoramides-theoretical-and02150nas a2200313 4500008004100000022001400041245010200055210006900157260000800226300001300234490000800247520118500255653000601440653000601446653001701452653000601469653002401475653001701499653002701516653001701543653002201560100002001582700002201602700001901624700001901643700002701662700001801689856012901707 2018 eng d a0365-623300aDesign, synthesis, and pharmacological evaluation of fluorinated azoles as anti-tubercular agents0 aDesign synthesis and pharmacological evaluation of fluorinated a cFEB ae17002940 v3513 a

Design, synthesis, and biological screening of 2,2-dimethyl-2,3-dihydrobenzofuran tethered 1,3,4-oxadiazole derivatives as anti-tubercular agents were described. The synthesis of the target compounds was conducted by a series of reaction schemes. All the synthesized compounds were characterized by IR, H-1 NMR, C-13 NMR, and mass spectrometry. The therapeutic potential of the synthesized compounds was confirmed by molecular docking studies. Among the synthesized compounds, 12a, 12c, 12d, 12e, 12g, and 12j were found to be more active against non-replicating than against replicating cultures of Mycobacterium tuberculosis H37Ra ex vivo and in vitro. These compounds exhibit minimum inhibitory concentration (MIC) values in the range of 2.31-23.91g/mL. The cytotoxicity study was conducted against the cell lines THP-1, A549 and PANC-1, and the compounds were observed to be non-toxic to host cells. Molecular docking was conducted with InhA (FabI/ENR) and suggested the antimycobacterial potential of the synthesized compounds. The investigation presented here was found to be adventitious for the development of new therapeutic agents against Mycobacterium infection.

10a110a210a2-dimethyl-210a310a3-dihydrobenzofuran10a4-Oxadiazole10aanti-tubercular agents10aCytotoxicity10aMolecular docking1 aGholap, Somnath1 aTambe, Macchindra1 aNawale, Laxman1 aSarkar, Dhiman1 aSangshetti, Jaiprakash1 aDamale, Manoj uhttps://library.ncl.res.in/content/design-synthesis-and-pharmacological-evaluation-fluorinated-azoles-anti-tubercular-agents02002nas a2200289 4500008004100000022001200041245013300053210006900186260000800255300000900263490000700272520104300279653000601322653000601328653001601334653002601350653002801376653001701404653002201421100002301443700002401466700001901490700003101509700002301540700002601563856012301589 2018 eng d a922616800aSynthesis and biological evaluation of novel triazole-biscoumarin conjugates as potential antitubercular and anti-oxidant agents0 aSynthesis and biological evaluation of novel triazolebiscoumarin cMAY a1-280 v443 a

The synthesis of a new series of triazole-biscoumarin conjugates by using a molecular hybridization approach is described. The newly synthesized compounds 6a–k were evaluated for their in vitro antitubercular activity against active and dormant Mtb H37Ra and anti-oxidant activity against DPPH radical scavenging. Molecular docking simulations for the antitubercular activity showed that the conjugates 6a–k bind in the pocket of the DprE1 enzyme. Most of the conjugates displayed good antitubercular activity against both the active and dormant Mtb H37Ra strain. The compound 6h displayed very good antitubercular activity against dormant Mtb H37Ra with an IC50 value of 1.44 μg/mL. Most of the synthesized conjugates exhibit excellent anti-oxidant activity with an IC50 of less than the standard BHT. Compound 6b is the most active among all the conjugates with an IC50 value of 08.17 ± 0.11 μg/mL. The molecular docking study shows good agreement between the observed antitubercular activity and the binding affinity.

10a110a210a3-triazoles10aAnti-oxidant activity10aAntitubercular activity10aBiscoumarins10aMolecular docking1 aDanne, Ashruba, B.1 aChoudhari, Amit, S.1 aSarkar, Dhiman1 aSangshetti, Jaiprakash, N.1 aKhedkar, Vijay, M.1 aShingate, Bapurao, B. uhttps://library.ncl.res.in/content/synthesis-and-biological-evaluation-novel-triazole-biscoumarin-conjugates-potential02623nas a2200277 4500008004100000022001400041245015000055210006900205260000800274300001300282490000800295520166900303653002001972653001901992653002102011653001702032653002202049653002402071100001802095700002102113700002002134700002102154700001902175700002202194856012902216 2018 eng d a0365-623300aSynthesis and biological evaluation of some new tricyclic pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidine derivatives as potential antitubercular agents0 aSynthesis and biological evaluation of some new tricyclic pyrrol cAUG ae18000400 v3513 a

A series of new tricyclic pyrrolo[3,2-e]tetrazolo[1,5-c]pyrimidines 8a-l were synthesized and characterized by IR, NMR (H-1 and C-13), and mass spectral analysis. The newly synthesized compounds 8a-l were inspected for their in vitro antitubercular activity against Mycobacterium tuberculosis (MTB) H37Ra using an established XTT reduction menadione assay (XRMA). The title compounds exhibited minimum inhibitory concentrations (MIC90) ranging from 0.09 to >30g/mL. Five compounds (8c, 8i-l) were further confirmed for their dose-dependent effect against MTB. These compounds were evaluated in the THP-1 infection model, where 8i (MIC90=0.35g/mL), 8j (MIC90=1.17g/mL), 8k (MIC90=2.38g/mL), and 8l (MIC90=1.17g/mL) demonstrated significant antitubercular activity. All the ex vivo active compounds showed insignificant cytotoxicity against the human cancer cell lines, HeLa, MCF-7, and THP-1. Inactivity of all these compounds against Gram positive and Gram negative bacteria indicates their specificity. Molecular docking studies in the active site of the sterol 14alpha-demethylase (CYP51) enzyme revealed a similar binding mode to the native ligand in the crystal structure, thereby helping to understand the ligand-protein interactions and to establish a structural basis for inhibition of MTB. The results suggest novel pharmacophores as selective and specific inhibitors against MTB that can be explored further to synthesize lead compounds against tuberculosis. In summary, the results clearly indicate the identification of some novel, selective, and specific inhibitors against MTB that can be explored further for potential antitubercular drugs.

10a2-e]tetrazolo[110a5-c]pyrimidine10aAntituberculosis10aCytotoxicity10aMolecular docking10atricyclic pyrrolo[31 aPatil, Yogesh1 aShingare, Ramesh1 aChoudhari, Amit1 aBorkute, Rachana1 aSarkar, Dhiman1 aMadje, Balaji, R. uhttps://library.ncl.res.in/content/synthesis-and-biological-evaluation-some-new-tricyclic-pyrrolo32-etetrazolo15-cpyrimidine02684nas a2200301 4500008004100000022001400041245015500055210006900210260000800279300002100287490000700308520162000315653001601935653003001951653001601981653002301997653002002020653002202040653002102062100002402083700002202107700002002129700002202149700003102171700001902202700003002221856013102251 2018 eng d a1420-304900aUltrasound assisted synthesis of 4-(Benzyloxy)-N-(3-chloro-2-(substitutedphenyl)-4-oxoazetidin-1-yl) benzamide as challenging anti-tubercular scaffold0 aUltrasound assisted synthesis of 4BenzyloxyN3chloro2substitutedp cAUG aArticle No: 19450 v233 a

A series of ten novel derivatives of 4-(benzyloxy)-N-(3-chloro-2-(substituted phenyl)-4-oxoazetidin-1-yl) benzamide 6a-j were synthesized in good yield from the key compound 4-(benzyloxy)-N-(substituted benzylidene) benzo hydrazide, called Schiff `s bases 5a-j, by Staudinger reaction ([2 + 2] ketene-imine cycloaddition reaction) with chloro acetyl chloride in the presence of catalyst tri ethylamine and solvent dimethyl formamide (DMF), by using ultra-sonication as one of the green chemistry tools. All the synthesised compounds were evaluated for in vitro anti-tubercular activity against Mycobacterium tuberculosis (MTB) and most of them showed promising activity with an IC50 value of less than 1 mu g/mL. To establish the safety, all the synthesized compounds were further tested for cytotoxicity against the human cancer cell line HeLa and all 6a-j compounds were found to be non-cytotoxic in nature. The molecular docking study was carried out with essential enzyme InhA (FabI/ENR) of Mycobacterium responsible for cell wall synthesis which suggests that 6a and 6e are the most active derivatives of the series. The theoretical evaluation of cell permeability based on Lipinski's rule of five has helped to rationalize the biological results and hence the synthesized azetidinone derivatives 6a-j were also analyzed for physicochemical evaluation that is, absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and the results showed that all the derivatives could comply with essential features required for a potential lead in the anti-tubercular drug discovery process.

10aADMET study10aanti-tubercular screening10aazetidinone10acytotoxicity study10agreen chemistry10aMolecular docking10aultra-sonication1 aNimbalkar, Urja, D.1 aSeijas, Julio, A.1 aBorkute, Rachna1 aDamale, Manoj, G.1 aSangshetti, Jaiprakash, N.1 aSarkar, Dhiman1 aNikalje, Anna, Pratima G. uhttps://library.ncl.res.in/content/ultrasound-assisted-synthesis-4-benzyloxy-n-3-chloro-2-substitutedphenyl-4-oxoazetidin-1-yl01926nas a2200313 4500008004100000022001400041245010800055210006900163260000800232300001200240490000700252520093700259653000601196653000601202653001701208653002001225653001701245653001801262653002201280100002601302700002401328700002501352700002201377700002301399700001901422700002001441700001901461856013201480 2019 eng d a0045-206800aDesign, synthesis and biological evaluation of (E)-5-styryl-1,2,4-oxadiazoles as anti-tubercular agents0 aDesign synthesis and biological evaluation of E5styryl124oxadiaz cMAY a507-5120 v863 a

Cinnamic acid and its derivatives are known for anti-tubercular activity. The present study reports the synthesis of cinnamic acid derivatives via bioisosteric replacement of terminal carboxylic acid with ``oxadiazole''. A series of cinnamic acid derivatives (styryl oxadiazoles) were designed and synthesized in good yields by reaction of substituted cinnamic acids (2, 15a-15s) with amidoximes. The synthesized styryl oxadiazoles were evaluated in vitro for anti-tubercular activity against Mycobacterium tuberculosis (Mtb) H37Ra strain. The structure-activity relationship (SAR) study has identified several compounds with mixed anti-tubercular profiles. The compound 32 displayed potent anti-tubercular activity (IC50= 0.045 mu g/mL). Molecular docking studies on mycobacterial enoyl-ACP reductase enzyme corroborated well with the experimental findings providing a platform for structure based hit-to-lead development.

10a110a210a4-Oxadiazole10aAnti-tubercular10aBioisosteres10aCinnamic acid10aMolecular docking1 aUpare, Abhay, Atmaram1 aGadekar, Pradip, K.1 aSivaramakrishnan, H.1 aNaik, Nishigandha1 aKhedkar, Vijay, M.1 aSarkar, Dhiman1 aChoudhari, Amit1 aRoopan, Mohana uhttps://library.ncl.res.in/content/design-synthesis-and-biological-evaluation-e-5-styryl-124-oxadiazoles-anti-tubercular-agents02855nas a2200337 4500008004100000022001400041245014000055210006900195260000800264300001200272490000700284520166800291653002401959653002801983653003502011653002202046653004102068653002302109100002302132700002202155700003002177700002702207700002302234700002202257700002102279700002602300700002002326700002002346700001902366856013202385 2019 eng d a1573-409900aNon nucleoside reverse transcriptase inhibitors, molecular docking studies and antitubercular activity of thiazolidin-4-one derivatives0 aNon nucleoside reverse transcriptase inhibitors molecular dockin cJAN a433-4440 v153 a

Background: Management of Co-existence of Acquired immunodeficiency syndrome and Tuberculosis has become a global challenge due to the emergence of resistant strains and pill burden. Objective: Hence the aim of the present work was to design and evaluate compounds for their dual activity on HIV-1 and Tuberculosis (TB). Methods: A series of seven, novel Thiazolidin-4-one derivatives were synthesized and evaluated for their anti-HIV and anti-tubercular activity along with Molecular docking studies. All the seven compounds displayed promising activity against the replication of HIV-1 in cell-based assays. The four most active compounds were further evaluated against X4 tropic HIV-1(UG)(070) and R5 tropic HIV-1(vB59) primary isolates. The binding affinity of all the designed compounds for HIV-RT and Mycobacterium tuberculosis Enol Reductase (MTB InhA) was gauged by molecular docking studies which revealed crucial thermodynamic interactions governing their binding. Results: The CC50 values for the test compounds were in the range of, 15.08-34.9 mu g/ml, while the IC50 values were in the range of 16.1-27.13(UG(070); X4) and 12.03-23.64 (VB59; R5) mu g/ml. The control drug Nevirapine (NVP) exhibited CC50 value of 77.13 mu g/ml and IC50 value of 0.03 mu g/ml. Amongst all these compounds, compound number 3 showed significant activity with a TI value of 2.167 and 2.678 against the HIV-1 X4 and the R5 tropic virus respectively. In anti-mycobacterial screening, the compounds proved effective in inhibiting the growth of both log phase and starved MTB cultures. Conclusion: Compound 3 has been found to be active against HIV-1 as well as MTB.

10aanti-HIV-1 activity10aAntitubercular activity10ahuman immunodeficiency virus-110aMolecular docking10aNon nucleoside reverse transcriptase10athiazolidin-4-ones1 aChitre, Trupti, S.1 aPatil, Shital, M.1 aSujalegaonkar, Anagha, G.1 aAsgaonkar, Kalyani, D.1 aKhedkar, Vijay, M.1 aGarud, Dinesh, R.1 aJha, Prakash, C.1 aGaikwad, Sharddha, Y.1 aKulkarni, Smita1 aChoudhari, Amit1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/non-nucleoside-reverse-transcriptase-inhibitors-molecular-docking-studies-and-antitubercular02080nas a2200313 4500008004100000022001400041245012500055210006900180260000800249300001200257490000700269520107300276653000601349653000601355653001501361653002801376653002201404653002701426653001301453100001801466700002201484700002301506700002401529700002001553700002201573700002401595700001901619856012801638 2019 eng d a1054-252300aSynthesis and antimycobacterial evaluation of new 5-(1-benzyl-1H-1,2,3-triazol-4-yl)-4-methyl-2-arylthiazole derivatives0 aSynthesis and antimycobacterial evaluation of new 51benzyl1H123t cJUN a805-8190 v283 a

A new series of 5-(1-benzyl-1H-1,2,3-triazol-4-yl)-4-methyl-2-arylthiazole derivatives, 6a-w have been synthesized by click reaction of substituted benzylazide, 5a-d with 5-ethynyl-4-methyl-2-substituted phenylthiazole, 4a-f. The starting compounds 4-ethynyl-2-substituted phenylthiazole (4a-f) were synthesized from the corresponding thiazole aldehyde by using the Ohira-Bestmann reagent. The structure of the synthesized compounds was determined by spectral analysis. All the synthesized compounds were screened for their preliminary antitubercular activity against Mycobacterium tuberculosis H37Ra (MTB, ATCC 25177). Most of the synthesized compounds reported good activity against M. tuberculosis H37Ra strain with IC50 range of 0.58-8.23 mu g/mL. Compounds 6g and 6k reported good antitubercular activity with MIC90 values of 4.71 and 2.22 mu g/mL, respectively. Potential antimycobacterial activity suggested that these compounds could serve as good lead compounds for further optimization and development of a newer antitubercular candidate. [GRAPHICS] .

10a110a210a3-Triazole10aAntitubercular activity10aMolecular docking10aOhira-Bestmann reagent10aThiazole1 aShinde, Vikas1 aMahulikar, Pramod1 aMhaske, Pravin, C.1 aChakraborty, Shakti1 aChoudhari, Amit1 aPhalle, Siddharth1 aChoudhari, Prafulla1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/synthesis-and-antimycobacterial-evaluation-new-5-1-benzyl-1h-123-triazol-4-yl-4-methyl-202401nas a2200301 4500008004100000022001400041245011100055210006900166260000800235300001200243490000700255520143200262653001301694653002201707653002501729653000901754653001401763100002301777700002701800700002101827700002201848700002201870700002301892700001901915700002301934700001701957856012501974 2021 eng d a1573-409900aIn silico studies, synthesis and antitubercular activity of some novel quinoline - azitidinone derivatives0 aIn silico studies synthesis and antitubercular activity of some  cJAN a134-1430 v173 a

Background: Diarylquinolines like Bedaquiline have shown promising antitubercular activity by their action of Mycobacterial ATPase. Objective: The structural features necessary for a good antitubercular activity for a series of quinoline derivatives were explored through computational chemistry tools like QSAR and combinatorial library generation. In the current study, 3-Chloro-4-(2-mercaptoquinoline-3-yl)-1-substitutedphenylazitidin-2-one derivatives have been designed and synthesized based on molecular modeling studies as anti-tubercular agents. Methods: 2D and 3D QSAR analyses were used to designed compounds having a quinoline scaffold. The synthesized compounds were evaluated against active and dormant strains of Mycobacterium tuberculosis (MTB) H37 Ra and Mycobacterium bovis BCG. The compounds were also tested for cytotoxicity against MCF-7, A549 and Panc-1 cell lines using MTT assay. The binding affinity of designed compounds was gauged by molecular docking studies. Results: Statistically significant QSAR models generated by the SA-MLR method for 2D QSAR exhibited r(2) = 0.852, q(2) = 0.811, whereas 3D QSAR with SA-kNN showed q(2) = 0.77. The synthesized compounds exhibited MIC in the range of 1.38-14.59(mu g/ml). These compounds showed some crucial interaction with MTB ATPase. Conclusion: The present study has shown some promising results which can be further explored for lead generation.

10acombilib10aMolecular docking10amycobacterial ATPase10aQSAR10aQuinoline1 aChitre, Trupti, S.1 aAsgaonkar, Kalyani, D.1 aVikhe, Amrut, B.1 aPatil, Shital, M.1 aGarud, Dinesh, R.1 aKhedkar, Vijay, M.1 aSarkar, Dhiman1 aNawale, Laxman, U.1 aYeware, Amar uhttps://library.ncl.res.in/content/silico-studies-synthesis-and-antitubercular-activity-some-novel-quinoline-azitidinone02385nas a2200349 4500008004100000245014400041210006900185260000800254300001100262490000600273520123500279653001301514653002401527653001401551653003401565653001301599653001401612653002201626653004301648653001801691100001601709700002301725700001801748700003301766700001701799700001601816700002401832700001701856700001601873700001801889856012801907 2022 eng d00aBESFA: bioinformatics based evolutionary, structural & functional analysis of prostate, Placenta, Ovary, Testis, and Embryo (POTE) paralogs0 aBESFA bioinformatics based evolutionary structural functional an cSEP ae104760 v83 a

The POTE family comprises 14 paralogues and is primarily expressed in Prostate, Placenta, Ovary, Testis, Embryo (POTE), and cancerous cells. The prospective function of the POTE protein family under physiological conditions is less understood. We systematically analyzed their cellular localization and molecular docking analysis to elucidate POTE proteins' structure, function, and Adaptive Divergence. Our results suggest that group three POTE paralogs (POTEE, POTEF, POTEI, POTEJ, and POTEKP (a pseudogene)) exhibits significant variation among other members could be because of their Adaptive Divergence. Furthermore, our molecular docking studies on POTE protein revealed the highest binding affinity with NCI-approved anticancer compounds. Additionally, POTEE, POTEF, POTEI, and POTEJ were subject to an explicit molecular dynamic simulation for 50ns. MM-GBSA and other essential electrostatics were calculated that showcased that only POTEE and POTEF have absolute binding affinities with minimum energy exploitation. Thus, this study's outcomes are expected to drive cancer research to successful utilization of POTE genes family as a new biomarker, which could pave the way for the discovery of new therapies.

10a(MMGBSA)10aAdaptive divergence10aEvolution10ageneralized born surface area10aHomology10aMechanics10aMolecular docking10aMolecular dynamic simulation molecular10aPOTE paralogs1 aQazi, Sahar1 aJit, Bimal, Prasad1 aDas, Abhishek1 aKarthikeyan, Muthukumarasamy1 aSaxena, Amit1 aRay, M., D.1 aSingh, Angel, Rajan1 aRaza, Khalid1 aJayaram, B.1 aSharma, Ashok uhttps://library.ncl.res.in/content/besfa-bioinformatics-based-evolutionary-structural-functional-analysis-prostate-placenta02359nas a2200241 4500008004100000022001400041245012700055210006900182260000800251300001200259490000700271520148100278653002801759653004101787653002201828100002401850700001901874700002901893700002101922700002301943700001901966856013201985 2022 eng d a0272-439100aConventional and microwave-assisted organic synthesis of novel antimycobacterial agents bearing furan and pyridine hybrids0 aConventional and microwaveassisted organic synthesis of novel an cAPR a416-4310 v833 a

Drug resistance in tuberculosis poses a serious threat to humanity because currently available antitubercular drugs are ineffective against Mycobacterium tuberculosis (M. tuberculosis). As a result, the approval of Bedaquiline and Delamanid for the treatment of drug-resistant tuberculosis was accelerated. Still, there is an urgent need to search for new antitubercular drugs with novel mechanisms of action (MoA). Due to this, we have designed a synthetic strategy by utilizing microwave-assisted organic synthesis. We have compared our method with the conventional procedure, and the data show that our procedure is more effective in the preparation of title compounds. A unique series of 1-(2-(furan-2-yl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-3(2H)-yl)-3-(aryl)-pr op-2-en-1-ones (5a-o) was synthesized utilizing conventional and microwave-assisted techniques. Synthetic compounds were investigated for antitubercular activity against Mycobacterium TB H37Ra and Mycobacterium bovis (M. bovis). Compound 5b was reported to be the most effective against M. tuberculosis H37Ra (97.69 percent inhibition at 30 mu g/ml) and M. bovis (97.09 percent inhibition at 30 mu g/ml). An in silico binding affinity study of mycobacterial enoyl-acyl carrier protein reductase (InhA) reveals the binding mechanism and thermodynamic interactions that determine these molecule's binding affinity. Compound 5b had a high glide score of -8.991 and low glide energy of -49.893 kcal/mol.

10aAntitubercular activity10amicrowave-assisted organic synthesis10aMolecular docking1 aDesai, Nisheeth, C.1 aBhatt, Kandarp1 aJadeja, Dharmpalsinh, J.1 aMehta, Harsh, K.1 aKhedkar, Vijay, M.1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/conventional-and-microwave-assisted-organic-synthesis-novel-antimycobacterial-agents-bearing02629nas a2200253 4500008004100000022001400041245013500055210006900190260000800259490000700267520172200274653001401996653002202010653002202032653003302054653002202087100002602109700001902135700001802154700002602172700003002198700001802228856012902246 2022 eng d a0739-110200aMolecular phylogeny, structure modeling and in silico screening of putative inhibitors of aerolysin of Aeromonas hydrophila EUS1120 aMolecular phylogeny structure modeling and in silico screening o cJUN0 v403 a

Aeromonas hydrophila, a Gram-negative bacterium, causes diseases in fish, resulting in excessive loss to the aquaculture industry. Aeromonas is a highly heterogeneous group of bacteria, and the heterogeneity of the genus is attributed to variation and diversity in the virulence factors and toxins among various Aeromonas strains. One of the major toxins aerolysin, secreted by the bacterium, causes hemorrhagic-septicemia and diarrhea and can serve as a drug target. Here, we describe characterization, molecular phylogeny, and homology modeling of the aerolysin of A. hydrophila strain EUS112 (Ah(EUS112)) cloned in our lab. The encoded aerolysin is 485 amino acids long with an N-terminal signal sequence of 23 amino acids. Phylogenetic analysis of the aerolysin of Ah(EUS112) revealed that it belongs to a diverse group of toxins, showing maximum similarity with aerolysins of other Aeromonas strains followed by Vibrio toxin. The homology model of the mature aerolysin of Ah(EUS112) was generated using the crystal structure of a mutant aerolysin (PDB\#3g4n) as the template, which showed that the encoded aerolysin exists as a channel protein. Validation of the generated model using bioinformatics tool confirmed it to be a good quality model that can be used for drug design. Molecular dock analysis revealed that drugs, aralia-saponin I, cyclamin, ardisiacrispin B, and aralia-saponin II bind to aerolysin with a higher affinity as compared to other drugs and at functionally important amino acids of aerolysin. Hence, these molecules can act as an effective therapeutics for inhibiting the aerolysin pore formation and curtail the severity of Aeromonas infection. Communicated by Ramaswamy H. Sarma

10aAerolysin10ahomology modeling10aMolecular docking10aMolecular dynamic simulation10aphylogenetic tree1 aYadav, Sunita, Kumari1 aPanwar, Deepak1 aSingh, Ankita1 aTellis, Meenakshi, B.1 aJoshi, Rakesh, Shamsunder1 aDixit, Aparna uhttps://library.ncl.res.in/content/molecular-phylogeny-structure-modeling-and-silico-screening-putative-inhibitors-aerolysin01924nas a2200277 4500008004100000022001400041245011200055210006900167260000800236300001400244490000700258520098200265653002701247653003101274653002201305653001501327653002201342653001901364100002401383700001901407700002301426700002401449700001901473700002501492856012901517 2022 eng d a1478-641900aTwo antibacterial spiro compounds from the roots of Artemisia pallens wall: evidence from molecular docking0 aTwo antibacterial spiro compounds from the roots of Artemisia pa cMAY a2465-24720 v363 a

Bioassay-guided isolation from acetone extract of the roots of Artemisia pallens Wall yielded two spiro compounds (1 and 2). The structures of these compounds were determined on the basis of spectroscopic techniques such as IR, MS, 1 D and 2 D- NMR. The acetone extract, fractions and the isolated two compounds were investigated for their antibacterial activity against two gram negative (E. coli, P. aeruginosa) and two gram positive (S. aureus, B. subtilis) bacterial strains. Compound (2) showed the best spectra of activity with IC50 and MIC values between 2.48-3.08 and 12.78 - 21.77 mu M and Compound (1) with 2.57-3.69 and 38.17 - 80.57 mu M, respectively, for the four bacterial strains, whereas inactive against Mycobacterium tuberculosis. Molecular docking study could further help in understanding the various interactions between these compounds and DNA gyrase active site in detail and thereby could provide valuable insight into the mechanism of action.

10aantibacterial activity10aantimycobacterial activity10aArtemisia pallens10aAsteraceae10aMolecular docking10aspiro compound1 aHonmore, Varsha, S.1 aNatu, Arun, D.1 aKhedkar, Vijay, M.1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aRojatkar, Supada, R. uhttps://library.ncl.res.in/content/two-antibacterial-spiro-compounds-roots-artemisia-pallens-wall-evidence-molecular-docking02249nas a2200253 4500008004100000022001400041245010800055210006900163260000800232300001200240490000700252520141900259653000901678653002401687653001901711653002101730653002201751653001501773653002201788653002001810100001801830700001801848856012901866 2023 eng d a0952-813X00aAIDrugApp: artificial intelligence-based Web-App for virtual screening of inhibitors against SARS-COV-20 aAIDrugApp artificial intelligencebased WebApp for virtual screen cAPR a395-4430 v353 a

Currently, there is no effective cure for SARS-COVID-19 diseases. The identification of novel therapeutic targets and drug-like compounds is required for the development of anti-COVID-19 drugs. Virtual screening is currently the most significant component for identifying drug-like molecules from large datasets for drug design and development. However, there are no effective easily available and user-friendly applications for virtual screening of drug leads against SARS-COV-2. Therefore, we have developed a user-friendly web-app named `AIDrugApp' for the virtual screening of inhibitor molecules against SARS-CoV-2. AIDrugApp is a novel open-access, deep learning AI-based inhibitory activity prediction and data statistics visualisation platform. Users can predict the inhibitory activities (Active/Inactive) and pIC-50 values of new compounds against SARS-CoV-2 replicase polyprotein, 3CLpro and human angiotensin-converting enzymes. It is also useful for virtual screening of chemical features of molecules towards SARS-COVID-19 clinical trial bioactivities. This paper presents the development and architecture of AIDrugApp. We also present two case studies where large sets of molecules were screened using the `Bioactivity Prediction' module of our app. Screened molecules were analysed further for validation by molecular docking and ADME analysis to identify the potential drug candidates.

10aADME10adeep neural network10adrug designing10amachine learning10aMolecular docking10aSARS-CoV-210avirtual screening10aWeb application1 aKarade, Divya1 aKarade, Vikas uhttps://library.ncl.res.in/content/aidrugapp-artificial-intelligence-based-web-app-virtual-screening-inhibitors-against-sars02768nas a2200265 4500008004100000022001400041245013800055210006900193260000900262300001400271490000700285520182600292653002702118653002102145653002202166653003002188653004202218653002202260100002002282700002002302700000502322700003302327700001502360856012702375 2023 eng d a0739-110200aComprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets0 aComprehensive molecular docking and dynamic simulations for drug cNOV  a7735-77430 v413 a

Drug repurposing is a method to identify novel therapeutic agents from the existing drugs and clinical compounds. In the present comprehensive work, molecular docking, virtual screening and dynamics simulations were carried out for ten cancer types viz breast, colon, central nervous system, leukaemia, melanoma, ovarian, prostate, renal and lung (non-small and small cell) against validated eighteen kinase targets. The study aims to understand the action of chemotherapy drugs mechanism through binding interactions against selected targets via comparative docking simulations with the state-art molecular modelling suits such as MOE, Cresset-Flare, AutoDock Vina, GOLD and GLIDE. Chemotherapeutic drugs (n = 112) were shortlisted from standard drug databases with appropriate chemoinformatic filters. Based on docking studies it was revealed that leucovorin, nilotinib, ellence, thalomid and carfilzomib drugs possessed potential against other cancer targets. A library was built to enumerate novel molecules based on the scaffold and functional groups extracted from known drugs and clinical compounds. Twenty novel molecules were prioritised further based on drug-like attributes. These were cross docked against 1MQ4 Aurora-A Protein Kinase for prostate cancer and 4UYA Mitogen-activated protein kinase for renal cancer. All docking programs yielded similar results but interestingly AutoDock Vina yielded the lowest RMSD with the native ligand. To further validate the final docking results at atomistic level, molecular dynamics simulations were performed to ascertain the stability of the protein-ligand complex. The study enables repurposing of drugs and lead identification by employing a host of structure and ligand based virtual screening tools and techniques. Communicated by Ramaswamy H. Sarma

10achemotherapeutic drugs10aDrug repurposing10aMolecular docking10amolecular simulation (MD)10astructure-based drug designing (SBDD)10avirtual screening1 aShaikh, Nilofer1 aLinthoi, R., K.1 a1 aKarthikeyan, Muthukumarasamy1 aVyas, Renu uhttps://library.ncl.res.in/content/comprehensive-molecular-docking-and-dynamic-simulations-drug-repurposing-clinical-drugs03072nas a2200313 4500008004100000022001400041245014000055210006900195260000900264300001100273490000800284520201300292653001602305653002802321653002002349653001902369653002202388653002402410100001602434700002402450700001902474700002502493700002002518700001902538700002202557700002902579700001902608856013102627 2023 eng d a0141-813000aDesign and synthesis of piano-stool ruthenium(II) complexes and their studies on the inhibition of amyloid ? (1-42) peptide aggregation0 aDesign and synthesis of pianostool rutheniumII complexes and the cJUN  a1241970 v2393 a

Misfolding , protein aggregation have been linked to numerous human neurodegenerative disorders such as Alzheimer's, prion , Parkinson's diseases. Ruthenium (Ru) complexes have received considerable attention in studying protein aggregation due to their interesting photophysical and photo properties. In this study, we have synthesized the novel Ru complexes ([Ru(p-cymene)Cl(L-1)][PF6](Ru-1), and [Ru(p-cymene)Cl(L-2)][PF6](Ru-2)) and investigated their inhibitory activity against the bovine serum albumin (BSA) aggregation and the A beta 1-42 peptides amyloid formation. Several spectroscopic methods were used to characterize these complexes, and the molecular structure of the complex was determined by X-ray crystallography. Amyloid aggregation and inhi-bition activities were examined using the Thioflavin-T (ThT) assay, and the secondary structures of the protein were analyzed by circular dichroism (CD) spectroscopy and transmission electron microscopy (TEM). The cell viability assay was carried out on the neuroblastoma cell line, revealing that the complex Ru-2 showed better protective effects against A beta 1-42 peptide toxicity on neuro-2a cells than the complex Ru-1. Molecular docking studies elucidate the binding sites and interactions between the Ru-complexes and A beta 1-42 peptides. The exper-imental studies revealed that these complexes significantly inhibited the BSA aggregation and A beta 1-42 amyloid fibril formation at 1:3 and 1:1 molar concentrations, respectively. Antioxidant assays demonstrated that these complexes act as antioxidants, protecting from amyloid-induced oxidative stress. Molecular docking studies with the monomeric A beta 1-42 (PDB: 1IYT) show hydrophobic interaction, and both complexes bind preferably in the central region of the peptide and coordinate with two binding sites of the peptide. Hence, we suggest that the Ru-based complexes could be applied as a potential agent in metallopharmaceutical research against Alzheimer's disease.

10aAggregation10aAmyloid ?(1-42) peptide10aDFT computation10aFibrillization10aMolecular docking10aRuthenium complexes1 aSingh, Sain1 aNavale, Govinda, R.1 aAgrawal, Sonia1 aSingh, Haobam, Kisan1 aSingla, Labhini1 aSarkar, Dhiman1 aSarma, Manabendra1 aChoudhury, Anghuman, Roy1 aGhosh, Kaushik uhttps://library.ncl.res.in/content/design-and-synthesis-piano-stool-rutheniumii-complexes-and-their-studies-inhibition-amyloid02704nas a2200337 4500008004100000022001400041245014400055210006900199260000800268300001400276490000800290520156600298653000601864653002601870653001601896653002001912653002201932653002801954100002201982700002002004700002802024700002902052700002202081700002502103700002202128700002202150700001902172700002302191700002902214856012302243 2023 eng d a0273-228900aNovel finding: 2,4-Di-tert-butylphenol from streptomyces bacillaris ANS2 effective against mycobacterium tuberculosis and cancer cell lines0 aNovel finding 24Ditertbutylphenol from streptomyces bacillaris A cNOV a6572-65850 v1953 a

The aim of the present study is to identify actinobacteria Streptomyces bacillaris ANS2 as the source of the potentially beneficial compound 2,4-di-tert-butylphenol, describe its chemical components, and assess its anti-tubercular (TB) and anti-cancer properties. Ethyl acetate was used in the agar surface fermentation of S. bacillaris ANS2 to produce the bioactive metabolites. Using various chromatographic and spectroscopy analyses, the potential bioactive metabolite separated and identified as 2,4-di-tert-butylphenol (2,4-DTBP). The lead compound 2,4-DTBP inhibited 78% and 74% of relative light unit (RLU) decrease against MDR Mycobacterium tuberculosis at 100ug/ml and 50ug/ml concentrations, respectively. The Wayne model was used to assess the latent/dormant potential in M. tuberculosis H37RV at various doses, and the MIC for the isolated molecule was found to be 100ug/ml. Furthermore, the molecular docking of 2,4-DTBP was docked using Autodock Vinasuite onto the substrate binding site of the target Mycobacterium lysine aminotransferase (LAT) and the grid box was configured for the docking run to cover the whole LAT dimer interface. At a dosage of 1 mg/ml, the anti-cancer activity of the compound 2,4-DTBP was 88% and 89% inhibited against the HT 29 (colon cancer) and HeLa (cervical cancer) cell lines. According to our literature survey, this present finding may be the first report on anti-TB activity of 2,4-DTBP and has the potential to become an effective natural source and the promising pharmaceutical drug in the future.

10a210a4-Di-tert-butylphenol10aanti-cancer10aAnti-tubercular10aMolecular docking10aStreptomyces bacillaris1 aKaari, Manigundan1 aJoseph, Jerrine1 aManikkam, Radhakrishnan1 aKalyanasundaram, Revathy1 aSivaraj, Anbarasu1 aAnbalmani, Sivarajan1 aMurthy, Sangeetha1 aSahu, Amit, Kumar1 aSaid, Madhukar1 aDastager, Syed, G.1 aRamasamy, Balagurunathan uhttps://library.ncl.res.in/content/novel-finding-24-di-tert-butylphenol-streptomyces-bacillaris-ans2-effective-against03001nas a2200301 4500008004100000022001400041245008700055210006900142260000900211300001100220490000800231520202600239653002902265653002202294653002102316653003402337653003402371100001902405700002802424700002602452700001702478700001602495700002102511700001702532700002102549700002302570856010602593 2023 eng d a0167-732200aPolymerized stimuli-responsive microgels for the removal of organic dye from water0 aPolymerized stimuliresponsive microgels for the removal of organ cAPR  a1212670 v3753 a

Polymerized hydrogel materials (PGM) containing uniform-sized stimuli-responsive microgel particles could be promising alternatives for solution-based microgels to remove organic dyes from water. In the current work, PGM is prepared using Poly(N-isopropylacrylamide-co-acrylic acid) based anionic microgels and their ability for uptake and release studies with an oppositely charged dye, methylene blue (MB) is carried out using UV-vis spectroscopy. The mechanism of dye adsorption is understood at a single particle level using light scattering, and zeta potential and the contributions from different molecular interactions among dye molecules and constituting entities of microgels are obtained from molecular docking studies. The maximum dye uptake by PGM is around 80 % in the swollen state (at pH 7 and 20 degrees C). In contrast, the dye release studies in the deswollen state (at pH 3 and 50 degrees C) show a decrease in the release efficiency from 87 % to 63 % of the total dye adsorbed in 4-repeated cycles. The adsorption isotherm follows a sigmoidal (S) model that has been majorly used in different multi-layer adsorption systems. Extensive dynamic and static light scattering studies demonstrate a deswelling of hydrody-namic radius and core-shell radius of microgels at low temperatures (20 degrees C) induced by dye adsorption. At higher temperatures, the dye-adsorbed microgels have a higher hydrodynamic radius than the pure microgels due to the remaining dye molecules within the microgel that do not release even in the deswollen state. Molecular docking studies show that electrostatic interaction dominates between COO- and MB and van der Waals/hydrophobic dominates for MB-NIPAM and MB-COOH docking complex respectively. Our work covering adsorption/desorption properties of the material to the single-particle level can provide a better understanding in formulating reusable smart materials for the remediation of different water pollutants.(c) 2023 Elsevier B.V. All rights reserved.

10adynamic light scattering10aMolecular docking10aPNIPAM microgels10aRemoval of organic pollutants10aStimuli -responsive microgels1 aPany, Biswajit1 aMajundar, Amrito, Ghosh1 aMohanty, Madhuchhanda1 aFyis, K., P.1 aDey, Tanima1 aTripathy, Gautam1 aBhat, Suresh1 aYamanaka, Junpei1 aMohanty, Priti, S. uhttps://library.ncl.res.in/content/polymerized-stimuli-responsive-microgels-removal-organic-dye-water02423nas a2200217 4500008004100000022001400041245013900055210006900194260000900263490000800272520162400280653002501904653002001929653002301949653001801972653002101990653002202011100002002033700002002053856013202073 2024 eng d a0167-732200aTranscriptome analysis and Structure-Based drug discovery identifies potential biofungicides for controlling Fusarium wilt in chickpea0 aTranscriptome analysis and StructureBased drug discovery identif cAPR 0 v3993 a

Fusarium wilt caused by the fungal pathogen Fusarium oxysporum f.sp. ciceri (Foc) is a devastating chickpea disease. Foc is a soil-borne pathogen that invades plants through roots and can kill them in three to four weeks. Although Fusarium wilt can be controlled by soil solarization or fumigation with chemical fungicides, these are not always effective. Soil fumigation is also hazardous to the beneficial soil microflora, deteriorates soil health, and causes pollution. Hence, there is an urgent need to identify potent and environment-friendly biofungicides to control fungal pathogens. We employed transcriptome analysis and structure-based drug discovery approaches to identify potential biofungicides from four widely used medicinal plants: Lantana camara, Piper betel, Ricinus communis, and Azadirachta indica. Fusarium wilt-resistant and susceptible chickpea varieties were pathogeninoculated and grown under controlled conditions in a greenhouse. Transcriptome analysis was performed to identify pathogenicity-related differentially expressed genes (DEGs). Over 600 phytochemicals from the four medicinal plants and four chemical fungicides were considered for molecular docking against the predicted protein structures of the four most expressed pathogen DEGs. The phytochemicals with the best docking scores and the lowest predicted toxicity risk were considered for molecular dynamics (MD) simulation at 100 ns timescale, and 15 potential biofungicides were identified. This study paves the way for developing biofungicides with enhanced efficacy and safety to manage Fusarium wilt in chickpea.

10aAntifungal molecules10aCicer arietinum10afusarium oxysporum10aMD Simulation10amedicinal plants10aMolecular docking1 aSahoo, Rosaleen1 aKadoo, Narendra uhttps://library.ncl.res.in/content/transcriptome-analysis-and-structure-based-drug-discovery-identifies-potential-biofungicides02372nas a2200277 4500008004100000022001400041245013700055210006900192260000800261300001200269490000700281520140800288653000601696653002101702653002801723653002201751653002901773653001701802100003001819700002401849700002401873700001901897700002301916700002601939856012901965 2025 eng d a1385-272800a[DBUH][HSO4]-catalyzed solvent-free synthesis of 1,5-benzodiazepine derivatives: bioevaluation and in silico molecular docking study0 aDBUHHSO4catalyzed solventfree synthesis of 15benzodiazepine deri cJAN a226-2370 v293 a

Here, we report the solvent-free one-pot multicomponent synthesis of 4-substituted-1,5-benzodiazepine derivatives from O-phenylenediamine, aromatic aldehydes, and dimedone using [DBUH][HSO4] as a catalyst in excellent yields. This process was carried out in search of a reusable, easily accessible, affordable, and efficient catalyst. 1,5-Benzodiazepines demonstrate a new family of good inhibitors with potent anti-mycobacterial properties. The most promising compounds in the present series are 4c, 4i, and 4l which showed excellent activity and inhibited the growth of both MTB H37Ra and M. bovis BCG strains with lower MICs. The most active compounds were further studied for their cytotoxicity against cell lines MCF-7, A549, HCT116, and THP-1 by MTT assays and the compounds were found to be non-toxic. The fact that none of these compounds work against either Gram-positive or Gram-negative bacteria suggests that they are only effective against MTB. The in silico docking of the molecules against mycobacterial enoyl reductase, InhA enzyme could provide well-clustered solutions and have given valuable insights into the thermodynamic elements governing the binding affinities. The findings of this investigation unmistakably point to the discovery of extremely specific and selective MTB inhibitors, which can now be investigated further in search of possible anti-tubercular drugs.

10a110a5-benzodiazepine10aAntitubercular activity10aMolecular docking10amulticomponent reactions10a[DBUH][HSO4]1 aSubhedar, Dnyaneshwar, D.1 aShaikh, Mubarak, H.1 aNagargoje, Amol, A.1 aSarkar, Dhiman1 aKhedkar, Vijay, M.1 aShingate, Bapurao, B. uhttps://library.ncl.res.in/content/dbuhhso4-catalyzed-solvent-free-synthesis-15-benzodiazepine-derivatives-bioevaluation-and02384nas a2200277 4500008004100000022001400041245016700055210006900222260000800291300001200299490000700311520137700318653004801695653002101743653002001764653002201784653001901806653003301825653001401858100001801872700002601890700001901916700002401935700002301959856012401982 2025 eng d a1381-199100aGreen one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF4: their in vitro and in silico anti-TB studies0 aGreen onepot three component synthesis of thiazolidine24dione ba cFEB a303-3170 v293 a

A simple and effective three-component one-pot green methodology was employed for the synthesis of a new thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidine derivatives using [Bmim]BF4 ionic liquid via [3 + 2] cycloaddition reaction. It is an environmentally benign, column chromatography-free, shorter reaction time, good yield and easy product isolation method. The synthesized compounds 10a-x, were thoroughly characterized by using various spectroscopic methods like FT-IR, H-1 NMR, C-13 NMR, Mass spectrometry and finally by single crystal X-ray diffraction method. In vitro anti-tubercular (anti-TB) activity studies were carried out on these synthesized compounds, and they showed good to moderate anti-TB activity against Mycobacterium tuberculosis H37Rv strain. The compound 10a exhibited good anti-TB activity, with an MIC (Minimum Inhibitory Concentration) value of 12.5 mu g/mL, and the compounds 10m, 10o and 10r showed moderate activity with an MIC value of 25.0 mu g/mL. Remaining compounds exhibited poor activity against Mycobacterium tuberculosis. Ethambutol, rifampicin and isoniazid were used as standard drugs. Furthermore, in silico molecular docking experiments on the TB protein (PDB ID: 1DF7) were carried out to understand the binding interactions, and they showed least binding energy values ranging from -8.9 to -7.2 kcal/mol.

10a4-dione based bisspirooxindolo-pyrrolidines10aAnti-TB activity10agreen synthesis10aMolecular docking10aThiazolidine-210a[3+2] cycloaddition reaction10a[Bmim]BF41 aRukyanaik, V.1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas uhttps://library.ncl.res.in/content/green-one-pot-three-component-synthesis-thiazolidine-24-dione-based-bisspirooxindolo02277nas a2200349 4500008004100000022001400041245014800055210006900203260000800272300001100280490000700291520108500298653002201383653001801405653001701423653001601440653004001456653002201496100002401518700002401542700002201566700002601588700002201614700002001636700002701656700002901683700002301712700002201735700002001757700002401777856012601801 2026 eng d a2365-654900aMethoxy substituted furan chalcones: an insight into anti-inflammatory, antioxidant, antidiabetic, antibacterial, and molecular docking studies0 aMethoxy substituted furan chalcones an insight into antiinflamma cMAR ae057980 v113 a

A series of methoxy-substituted furan-based chalcones (5a-m) were synthesized, characterized, and evaluated for in vitro anti-inflammatory, antioxidant, antidiabetic, and antibacterial activities. Among the series, compounds 5l, 5j, 5h, 5a, 5g, 5f, 5c, 5k, and 5e showed remarkable anti-inflammatory activity when compared to diclofenac sodium. The compounds 5k, 5e, 5m, 5h, and 5l showed outstanding activity in the DPPH free radical scavenging experiment, along with remarkable ferric ion reducing power activity in comparison to standard ascorbic acid. Compounds 5l, 5m, and 5g demonstrated significant alpha amylase inhibitory activity, comparable to that of the standard drug Acarbose, suggesting their potential as effective antidiabetic agents along with a good antibacterial profile against S. aureus and E. coli. The molecular docking studies revealed that compounds 5f and 5c showed the best docking profiles with BSA, while 5l and 5m demonstrated superior binding characteristics with amylase, highlighting their potential as promising bioactive candidates.

10aAnti-inflammatory10aAntibacterial10aantidiabetic10aAntioxidant10amethoxy substituted furan chalcones10aMolecular docking1 aGhorpade, Sujay, A.1 aKulkarni, Arati, S.1 aDandge, Padma, B.1 aChaugule, Hanmant, N.1 aIngle, Snehal, S.1 aBavi, Rohit, S.1 aBhosale, Raghunath, B.1 aPeerzade, Nargisbano, A.1 aZaki, Magdi, E. A.1 aMasand, Vijay, H.1 aPatil, Nita, R.1 aJadhav, Shravan, Y. uhttps://library.ncl.res.in/content/methoxy-substituted-furan-chalcones-insight-anti-inflammatory-antioxidant-antidiabetic