02254nas a2200289   4500008004100000022001400041245010400055210006900159260010600228300001400334490000700348520119600355653001501551653001901566653001701585653001801602653002601620100003001646700002401676700001901700700001701719700001901736700002601755700003101781700002601812856012601838       2016                        eng d  a0960-894X00aNovel tetrazoloquinoline-rhodanine conjugates: highly efficient synthesis and biological evaluation0 aNovel tetrazoloquinolinerhodanine conjugates highly efficient sy  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAY  a2278-22830 v263 a<p>In search of new active molecules against Mycobacterium tuberculosis (MTB) H37Ra and Mycobacterium bovis BCG, a small focused library of rhodanine incorporated tetrazoloquinoline has been efficiently synthesized by using [HDBU][HSO4] acidic ionic liquid. The compound 3c found to be promising inhibitor of MTB H37Ra and M. bovis BCG characterized by lower MIC values 4.5 and 2.0 mu g/mL, respectively. The active compounds were further tested for cytotoxicity against HeLa, THP-1, A549 and PANC-1 cell lines using MTT assay and showed no significant cytotoxic activity at the maximum concentration evaluated. Again, the synthesized compounds were found to have potential antifungal activity. Furthermore, to rationalize the observed biological activity data, the molecular docking study also been carried out against a potential target Zmp1 enzyme of MTB H37Ra, which revealed a significant correlation between the binding score and biological activity for these compounds. The results of in vitro and in silico study suggest that these compounds possess ideal structural requirement for the further development of novel therapeutic agents. (C) 2016 Elsevier Ltd. All rights reserved.</p>10aantifungal10aAntitubercular10aCytotoxicity10aDocking study10aRhodanine derivatives1 aSubhedar, Dnyaneshwar, D.1 aShaikh, Mubarak, H.1 aNawale, Laxman1 aYeware, Amar1 aSarkar, Dhiman1 aKhan, Firoz, A. Kalam1 aSangshetti, Jaiprakash, N.1 aShingate, Bapurao, B.  uhttp://library.ncl.res.in/content/novel-tetrazoloquinoline-rhodanine-conjugates-highly-efficient-synthesis-and-biological01987nas a2200193   4500008004100000245012200041210006900163260000800232300001400240490000600254520126200260100003001522700002401552700002601576700001901602700001901621700002301640856013001663       2016                        eng d00aNovel tetrazoloquinoline-thiazolidinone conjugates as possible antitubercular agents: synthesis and molecular docking0 aNovel tetrazoloquinolinethiazolidinone conjugates as possible an  cJUL  a1832-18480 v73 a<p>A novel approach for the synthesis of a new 4-thiazolidinone scaffold was developed by a one-pot three-component cyclocondensation of various tetrazolo quinoline aldehydes 1a-f, acid hydrazide 2a-c, and thioglycolic acid 3 in the presence of [DBUH].OAc] as a catalyst in high yields. All the conjugates were screened for their antimycobacterial activity against MTB H37Ra and M. bovis BCG strains, with the MIC values ranging from 0.99-13.55 mu mol mL(-1) and 0.14-20.11 mu mol mL(-1), respectively. The 4-thiazolidinone-incorporated tetrazoloquinoline derivatives 4a, 4d, 4g, 4j, 4m, and 4p were highly potent against MTB H37Ra and M. bovis BCG strains. The most active compounds were also evaluated for their cytotoxicity against MCF-7, A549, and HCT 116 cell lines and were found to be non-cytotoxic. Further, molecular docking studies into the active site of the InhA enzyme revealed a similar binding mode to the native ligand in the crystal structure, thereby helping us to understand the ligand-protein binding interaction and establish a structural basis for the inhibition of mycobacterium tuberculosis. The results suggest that the tetrazoloquinoline-thiazolidinone conjugates 4a, 4d, 4g, 4j, 4m, and 4p are promising antitubercular agents.</p>1 aSubhedar, Dnyaneshwar, D.1 aShaikh, Mubarak, H.1 aShingate, Bapurao, B.1 aNawale, Laxman1 aSarkar, Dhiman1 aKhedkar, Vijay, M.  uhttp://library.ncl.res.in/content/novel-tetrazoloquinoline-thiazolidinone-conjugates-possible-antitubercular-agents-synthesis01992nas a2200193   4500008004100000245011500041210006900156260000800225490000700233520126600240100002401506700002601530700001901556700001901575700002601594700002701620700002601647856012501673       2018                        eng d00aNovel benzylidenehydrazide-1,2,3-triazole conjugates as antitubercular agents: synthesis and molecular docking0 aNovel benzylidenehydrazide123triazole conjugates as antitubercul  cJUL0 v183 aNovel 1,2,3-triazole based benzylidenehydrazide derivatives were synthesized and evaluated for antitubercular activity against Mycobacterium tuberculosis (MTB) H37Ra, M. bovis BCG and cytotoxic activity. Most of the derivatives exhibited promising in vitro potency against MTB characterized by lower MIC values. Among all the synthesized derivatives, compound 6a and 6j were the most active against active and dormant MTB H37Ra, respectively. Compound 6d was significantly active against dormant and active M. bovis BCG. The structure activity relationship has been explored on the basis of anti-tubercular activity data. The active compounds were also tested against THP-1, A549 and Panc-1 cell lines and showed no significant cytotoxicity. Further, the synthesized compounds were found to have potential antioxidant with IC50 range = 11.19-56.64 μg/mL. The molecular docking study of synthesized compounds was performed against DprE1 enzyme of MTB to understand the binding interactions. Moreover, synthesized compounds were also analysed for ADME properties and from all the experimental results, the potency of compounds indicate that, this series considered as starting point for the developement of novel and more potent anti-tubercular agents in future.1 aShaikh, Mubarak, H.1 aSubhedar, Dnyaneshwar1 aNawale, Laxman1 aSarkar, Dhiman1 aKhan, Firoz, A. Kalam1 aSangshetti, Jaiprakash1 aShingate, Bapurao, B.  uhttp://library.ncl.res.in/content/novel-benzylidenehydrazide-123-triazole-conjugates-antitubercular-agents-synthesis-and01486nas a2200193   4500008004100000022001400041245009500055210006900150260000800219300001600227490000600243520081100249100002301060700000501083700003101088700002301119700002601142856012401168       2021                        eng d  a2470-134300aNew 1,2,3-triazole-appended bis-pyrazoles: synthesis, bioevaluation, and molecular docking0 aNew 123triazoleappended bispyrazoles synthesis bioevaluation and  cSEP  a24879-248900 v63 aThe present work describes design of a small library of new 1,2,3-triazole-appended bis-pyrazoles by using a molecular hybridization approach, and the synthesized hybrids were evaluated for their antifungal activity against different fungal strains, namely, Candida albicans, Cryptococcus neoformans, Candida glabrata, Candida tropicalis, Aspergillus niger, and Aspergillus fumigatus. All the compounds exhibited broad-spectrum activity against the tested fungal strains with excellent minimum inhibitory concentration values. The molecular docking study against sterol 14 alpha-demethylase (CYP51) could provide valuable insights into the binding modes and affinity of these compounds. Furthermore, these compounds were also evaluated for their antioxidant activity, which also resulted in promising data.1 aDanne, Ashruba, B.1 a1 aSangshetti, Jaiprakash, N.1 aKhedkar, Vijay, M.1 aShingate, Bapurao, B.  uhttp://library.ncl.res.in/content/new-123-triazole-appended-bis-pyrazoles-synthesis-bioevaluation-and-molecular-docking