02002nas 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<p>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.</p>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-potential01848nas a2200205   4500008004100000022001400041245011900055210006900174260000900243300001400252490000600266520110100272100002301373700002401396700002401420700001901444700002301463700002601486856013001512       2018                        eng d  a2040-250300aTriazole-diindolylmethane conjugates as new antitubercular agents: synthesis, bioevaluation, and molecular docking0 aTriazolediindolylmethane conjugates as new antitubercular agents  cJUL   a1114-11300 v93 a<p>We describe the synthesis of novel triazole-incorporated diindolylmethanes (DIMs) using a molecular hybridization approach. The in vitro antitubercular activity of the DIMs against Mycobacterium tuberculosis H37Ra (ATCC 25177) was tested in the active and dormant state. Among all the synthesized conjugates, the compounds 6b, 6f, 6l, 6n, 6q, 6r, and 6s displayed good antitubercular activity against both the active and dormant Mtb H37Ra strain. The compound 6l exhibited good antitubercular activity against dormant Mtb H37Ra with an IC50 value of 1 g mL(-1) and IC90 (MIC) value of 3 g mL(-1). The compounds 6b, 6l, and 6r displayed good antitubercular activity against active Mtb H37Ra with IC50 values of 2.19, 1.52, and 0.22 g mL(-1), respectively. The compounds 6b, 6h, 6l, and 6s displayed more than 70% inhibition against the Gram-positive Bacillus subtilus strain at 3 g mL(-1). The molecular docking study showed the binding modes of the titled compounds in the active site of the DprE1 enzyme and assisted with elucidating a structural basis for the inhibition of Mycobacteria.</p>1 aDanne, Ashruba, B.1 aChoudhari, Amit, S.1 aChakraborty, Shakti1 aSarkar, Dhiman1 aKhedkar, Vijay, M.1 aShingate, Bapurao, B.  uhttps://library.ncl.res.in/content/triazole-diindolylmethane-conjugates-new-antitubercular-agents-synthesis-bioevaluation-and01487nas a2200193   4500008004100000022001400041245009500055210006900150260000800219300001600227490000600243520081100249100002301060700000501083700003101088700002301119700002601142856012501168       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.  uhttps://library.ncl.res.in/content/new-123-triazole-appended-bis-pyrazoles-synthesis-bioevaluation-and-molecular-docking