02321nas 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-002150nas 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-azitidinone02359nas 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-bearing01924nas 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-docking03072nas 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-amyloid02372nas 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-and