02698nas a2200229   4500008004100000022001400041245013900055210006900194260007100263300001200334490000700346520180400353100002302157700002602180700002802206700002102234700002302255700002202278700002602300700002402326856011802350       2015                        eng d  a1525-779700aBiophysical characterization and molecular docking studies of imidazolium based polyelectrolytes-DNA complexes: role of hydrophobicity0 aBiophysical characterization and molecular docking studies of im  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAR  a894-9030 v163 a<p>Nonviral gene delivery vectors are acquiring greater attention in the field of gene therapy by replacing the biological viral vectors. DNA-cationic polymer complexes are one of the most promising systems to find application in gene therapy. Hence, a complete insight of their biophysical characterization and binding energy profile is important in understanding the mechanism involved in nonviral gene therapy. In this investigation, the interaction between calf thymus DNA (ctDNA) and imidazolium-based poly(ionic liquids) (PILs) also known as polyelectrolytes with three different alkyl side chains (ethyl, butyl, and hexyl) in physiological conditions using various spectroscopic experiments with constant DNA concentration and varying polyelectrolyte concentrations is reported. UV-visible absorption, fluorescence quenching studies, gel electrophoresis, circular dichroism (CD), and Fourier transform infrared spectroscopy (FTIR) have confirmed the binding of polyelectrolytes with DNA. UV-vis absorption measurements and fluorescence quenching revealed that the binding between DNA and the polyelectrolyte is dominated by electrostatic interactions. Additionally, CD and FTIR results indicated that the DNA retained its B-form with minor perturbation in the phosphate backbone without significant change in the conformation of its base pairs. Preference for alkyl side chains (KPIL-Ethyl Br &lt; KPIL-Butyl Br &lt; KPIL-Hexyl Br) toward efficient binding between the polyelectrolyte and DNA was inferred from the binding and quenching constants calculated from the absorption and emission spectra, respectively. Further, in silico molecular docking studies not only validated the observed binding trend but also provided insight into the binding mode of the polyelectrolyte-DNA complex.</p>1 aManojkumar, Kasina1 aCharan, K., T. Prabhu1 aSivaramakrishna, Akella1 aJha, Prakash, C.1 aKhedkar, Vijay, M.1 aSiva, Ramamoorthy1 aJayaraman, Gurunathan1 aVijayakrishna, Kari  uhttps://library.ncl.res.in/content/biophysical-characterization-and-molecular-docking-studies-imidazolium-based-002196nas a2200229   4500008004100000022001400041245010800055210006900163260011000232300001600342490000600358520128200364100002601646700002001672700002301692700003001715700002101745700002301766700002801789700002401817856012501841       2015                        eng d  a2046-206900aEvaluation of imidazolium-based ionic liquids towards vermicidal activity: in vitro & in silico studies0 aEvaluation of imidazoliumbased ionic liquids towards vermicidal   aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcAUG  a75415-754240 v53 a<p>A series of six different ionic liquids (ILs) of the kind 1-alkyl-3-methylimidazolium bromide/hydroxide (IL-Br and IL-OH) tailored with different N-alkyl side chains (ethyl, butyl, octyl) were synthesized and evaluated for their vermicidal activity against the Indian earthworm, Pheretima posthuma. The percentage of paralysis and mortality of earthworms against ILs were recorded in a dose dependent (at different concentrations 2, 4, 8 and 16 mM) and time dependent manner. The ILs with hydroxide as the counter anion (IL-OH) showed higher vermicidal activity compared to their bromide counterparts (IL-Br). Moreover, the ILs with the longest alkyl chain (octyl) were observed to have significant vermicidal activity compared to the rest (ethyl and butyl) as well as the standard drug, Albendazole. Furthermore, theoretical modeling was carried out to visualize the preferential docking positions of these ILs into the active site of beta-tubulin. Fascinatingly, it was found that the ILs with longest alkyl side chain showed remarkable vermicidal activity compared to the rest, and the molecular docking studies not only validated the experimental results, but also showed per-residue interaction analysis between the ILs and the different components of beta-tubulin.</p>1 aCharan, K., T. Prabhu1 aRanjan, Prabodh1 aManojkumar, Kasina1 aPothanagandhi, Nellepalli1 aJha, Prakash, C.1 aKhedkar, Vijay, M.1 aSivaramakrishna, Akella1 aVijayakrishna, Kari  uhttps://library.ncl.res.in/content/evaluation-imidazolium-based-ionic-liquids-towards-vermicidal-activity-vitro-silico-001660nas a2200181   4500008004100000245012400041210006900165260000800234300001400242490000700256520096700263100002401230700002801254700002201282700002301304700002101327856013001348       2016                        eng d00aDesign, synthesis, and biological evaluation of novel fluorinated pyrazole encompassing pyridyl 1,3,4-oxadiazole motifs0 aDesign synthesis and biological evaluation of novel fluorinated   cNOV  a2698-27170 v253 aA rational approach was adopted for the synthesis of 1-(2-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-3(2H)-yl)-3-(aryl)prop-2-en-1-ones (5a-n) using conventional heating as well as microwave irradiation techniques. Compounds 5a-n were tested for their in vitro antimicrobial activity and cytotoxicity. Compounds 5g showed most potent antibacterial activity, while compound 5k emerged as the most effective antifungal agent. The most active compounds 5f, 5g, 5l, and 5m were also screened against methicillin-resistant Staphylococcus aureus. Among these compounds, 5g and 5m inhibited the growth against MRSA at low level of cytotoxicity. A binary quantitative structure-activity relationship based recursive partitioning model was developed to probe the physico-chemical properties influencing the structure-activity relationship for this class of molecules, which was used to correctly classify active and inactive compounds.1 aDesai, Nisheeth, C.1 aKotadiya, Ghanshyam, M.1 aTrivedi, Amit, R.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.  uhttps://library.ncl.res.in/content/design-synthesis-and-biological-evaluation-novel-fluorinated-pyrazole-encompassing-pyridyl02387nas a2200277   4500008004100000022001400041245015700055210006900212260008600281300001200367490000700379520129800386653002201684653002301706653003801729653003301767100002201800700002301822700002101845700002301866700002501889700002201914700002701936700002201963856012401985       2016                        eng d  a0739-110200aMolecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model0 aMolecular interaction of selected phytochemicals under the charg  a530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USAbTAYLOR & FRANCIS INCcFEB  a290-3030 v343 a<p>Phytochemicals of Catharanthus roseus Linn. and Tylophora indica have been known for their inhibition of malarial parasite, Plasmodium falciparum in cell culture. Resistance to chloroquine (CQ), a widely used antimalarial drug, is due to the CQ resistance transporter (CRT) system. The present study deals with computational modeling of Plasmodium falciparum chloroquine resistance transporter (PfCRT) protein and development of charged environment to mimic a condition of resistance. The model of PfCRT was developed using Protein homology/analogy engine (PHYRE ver 0.2) and was validated based on the results obtained using PSI-PRED. Subsequently, molecular interactions of selected phytochemicals extracted from C. roseus Linn. and T. indica were studied using multiple-iterated genetic algorithm-based docking protocol in order to investigate the translocation of these legends across the PfCRT protein. Further, molecular dynamics studies exhibiting interaction energy estimates of these compounds within the active site of the protein showed that compounds are more selective toward PfCRT. Clusters of conformations with the free energy of binding were estimated which clearly demonstrated the potential channel and by this means the translocation across the PfCRT is anticipated.</p>10ahomology modeling10amolecular dynamics10aPlasmodium falciparum chloroquine10aresistance transporter model1 aPatel, Saumya, K.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aJasrai, Yogesh, T.1 aPandya, Himanshu, A.1 aGeorge, Linz-Buoy1 aHighland, Hyacinth, N.1 aSkelton, Adam, A.  uhttps://library.ncl.res.in/content/molecular-interaction-selected-phytochemicals-under-charged-environment-plasmodium-002327nas a2200313   4500008004100000022001400041245010800055210006900163260010600232300001400338490000700352520125400359653001201613653001201625653001801637653001301655653001901668653001701687100001901704700002201723700002001745700001901765700002401784700001501808700001901823700002301842700002101865856012701886       2016                        eng d  a0960-894X00aSynthesis and docking studies of pyrazine-thiazolidinone hybrid scaffold targeting dormant tuberculosis0 aSynthesis and docking studies of pyrazinethiazolidinone hybrid s  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAY  a2224-22280 v263 a<p>The persistence of Mycobacterium tuberculosis (MTB) in dormant stage assists the pathogen to develop resistance against current antimycobactrial drugs. To address this issue, we report herein the synthesis of N-(4-oxo-2 substituted thiazolidin-3yl) pyrazine-2-carbohydrazide derivatives designed by following the molecular hybridization approach using pyrazine and thiazolidenone scaffolds. The compounds were evaluated against MTB H37Ra and Mycobacterium bovis BCG in dormancy model. Most of the compounds had IC50 values in 0.3-1 mu g/ml range. The active compounds were further tested for anti-proliferative activity against THP-1, Panc-1, A549, and MCF-7 cell lines using MTT assay and exhibited no significant cytotoxicity. We also report molecular docking studies using active analogs and MTB Decaprenylphosphoryl-beta-D-ribose-2'-epimerase (DprE1) to rationalize the biological activity and to provide an insight into the probable mechanism of action and binding mode of hybridized structures. The results obtained validate the use of molecular hybridization approach and also suggest that reported compounds can provide a novel pharmacophore to synthesize lead compounds against dormat MTB. (C) 2016 Elsevier Ltd. All rights reserved.</p>10adocking10aDormant10aHybrid design10aPyrazine10aThiazolidenone10atuberculosis1 aChitre, T., S.1 aAsgaonkar, K., D.1 aMiniyar, P., B.1 aDharme, A., B.1 aArkile, Manisha, A.1 aYeware, A.1 aSarkar, Dhiman1 aKhedkar, Vijay, M.1 aJha, Prakash, C.  uhttps://library.ncl.res.in/content/synthesis-and-docking-studies-pyrazine-thiazolidinone-hybrid-scaffold-targeting-dormant02019nas a2200265   4500008004100000022001400041245015300055210006900208260007400277300001400351490000700365520100300372653002201375653001601397653001801413653002101431653003601452100002401488700002201512700002301534700002101557700001901578700002601597856013001623       2016                        eng d  a0922-616800aSynthesis, biological evaluation and molecular docking studies of N-acylheteroaryl hydrazone derivatives as antioxidant and anti-inflammatory agents0 aSynthesis biological evaluation and molecular docking studies of  aVAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDSbSPRINGERcMAR  a2707-27290 v423 a<p>In search of new therapeutics with greater potency, three new series of 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbohydrazide derivatives have been synthesized and evaluated for their in vitro antioxidant and anti-inflammatory activities. The hydrazones bearing a core pyrazole, chromone and tetrazolo[1,5-a]quinoline scaffold showed promising activities. Interestingly, compounds 3a (EC50 = 06.00 +/- A 2.36) and 5c (EC50 = 07.21 +/- A 0.67) showed the most potent antioxidant activity, while compounds 3a (EC50 = 10.25 +/- A 1.08), 7b (EC50 = 10.50 +/- A 0.99) and 7c (EC50 = 11.18 +/- A 0.15) showed significant anti-inflammatory activity. Furthermore, molecular docking studies also revealed a significant correlation between the binding score and biological activity for these compounds to describe the molecular basis for the structure activity relationship (SAR) results. As these compounds are good cyclooxygenase inhibitors, isoenzyme inhibitory potency studies are warranted.</p>10aAnti-inflammatory10aAntioxidant10aDocking study10aN-Acylhydrazones10aStructure-activity relationship1 aMahajan, Pravin, S.1 aNikam, Mukesh, D.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aSarkar, Dhiman1 aGill, Charansingh, H.  uhttps://library.ncl.res.in/content/synthesis-biological-evaluation-and-molecular-docking-studies-n-acylheteroaryl-hydrazone-102543nas 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<p>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 &gt;= 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.</p>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-002411nas a2200289   4500008004100000022001400041245014300055210006900198260008300267300001200350490000700362520141000369653000601779653000601785653001701791653002701808653001701835653001301852653001301865653000901878100001801887700002101905700002001926700002301946700002101969856013101990       2016                        eng d  a1054-252300aSynthesis, biological valuation, and QSAR studies of novel pyrazole bearing pyridyl oxadiazole analogues as potential antimicrobial agents0 aSynthesis biological valuation and QSAR studies of novel pyrazol  a233 SPRING STREET, 6TH FLOOR, NEW YORK, NY 10013 USAbSPRINGER BIRKHAUSERcAPR  a712-7270 v253 a<p>A new series of 1-(2-(3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4 -oxadiazol-3(2H)-yl)-3-(aryl)prop-2-en-1-ones (5a-l) were synthesized by a simple and efficient synthetic protocol. The newly synthesized compounds were characterized by IR, H-1 NMR, C-13 NMR and Mass spectroscopy. The resulting structural diversity was screened for its antimicrobial activity the following bacterial and fungal strains: two Gram-positive bacteria [Staphylococcus aureus (MTCC-96), Streptococcus pyogenes (MTCC-442)], two Gram-negative bacteria [Escherichia coli (MTCC-443), Pseudomonas aeruginosa (MTCC-1688)] and three fungal species (C. albicans, A. niger and A. clavatus). Following this, in vitro cytotoxicity activity against HeLa cell lines was measured by MTT [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazoliumbromide] assay. The observations derived from the diverse assays were utilized for building classification models based on a binary QSAR approach termed recursive partitioning (RP) analysis to probe the physic-chemical properties influencing the SAR for molecules. The decision tree derived from RP analysis could highlight structural characteristics that discriminate the actives from inactives which can serve as guide to design molecules with improved potency. In silico ADME predictions were performed to gauge their pharmacokinetic, safety and drug likeness profile.</p>10a110a310a4-Oxadiazole10aAntimicrobial activity10aCytotoxicity10aPyrazole10aPyridine10aQSAR1 aDesai, N., C.1 aKotadiya, G., M.1 aTrivedi, A., R.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.  uhttps://library.ncl.res.in/content/synthesis-biological-valuation-and-qsar-studies-novel-pyrazole-bearing-pyridyl-oxadiazole-101940nas 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<p>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) &gt; EDADEP. The binding mechanism of these bisphosphoramides to ct-DNA is also discussed. (C) 2017 Elsevier B.V. All rights reserved.</p>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-and01587nas a2200205   4500008004100000245012700041210006900168260000800237300001200245490000700257520081800264100003001082700002401112700002201136700002601158700002301184700002101207700002601228856012701254       2018                        eng d00aFacile and solvent-free domino synthesis of new quinolidinyl-2,4-thiazolidinones: antifungal activityand molecular docking0 aFacile and solventfree domino synthesis of new quinolidinyl24thi  cJAN  a622-6300 v183 aObjective: We have synthesized new quinolidinyl-thiazolidinones via Knoevenagel condensation-alkylation reaction, catalyzed by [Et3NH][HSO4]. The present approach offers several advantages such as higher yields, eco-friendly reaction condition and economic availability of the catalyst. 

Method: The newly synthesized compounds were evaluated for their in vitro antifungal activity against six fungal strains. Some of the synthesized conjugates displayed good to moderate antifungal activity. 

Conclusion: Again, the molecular docking study performed against the fungal sterol 14 alpha-demethylase (CYP51) showed an excellent binding affinity towards the enzyme which could rationalize the promising antifungal activity portrayed by these derivatives and provides a platform for structure based drug design.1 aSubhedar, Dnyaneshwar, D.1 aShaikh, Mubarak, H.1 aTupe, Santosh, G.1 aDeshpande, Mukund, V.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aShingate, Bapurao, B.  uhttps://library.ncl.res.in/content/facile-and-solvent-free-domino-synthesis-new-quinolidinyl-24-thiazolidinones-antifungal02855nas 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<p>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.</p>
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-antitubercular