BSA Binding, molecular docking and in vitro biological screening of some new 1, 2, 4-triazole heterocycles bearing azinane nucleus
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26 November 2022
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A series of new compounds (5a-q), derived from 5-(1-(4-nitrophenylsulfonyl) piperidin-4-yl)-4-phenyl-4H1,2,4-triazole-3-thiol (3) were proficiently synthesized to evaluate their biological activities. 1-(4-Nitrophenylsulfonyl)
piperidine-4-carbohydrazide (2) was refluxed with phenylisothiocyanate to yield an adduct which was cyclized to
compound 3 by reflux reaction with 10 % potassium hydroxide. The targeted compounds 5a-q, were synthesized by
stirring alkyl/aralkyl halides (4a-q) and compound 3 in a polar aprotic solvent. 1H-NMR, 13C-NMR, EI-MS and IR
spectral techniques were employed to confirm the structures of all the synthesized compounds. The compounds were
biologically evaluated for BSA binding studies followed by anti-bacterial, anti-inflammatory and acetylcholinesterase
(AChE) activities. The active sites responsible for the best AChE inhibition were identified through molecular docking
studies. Compound 5e bearing 4-chlorobenzyl moiety found most active antibacterial and anti-inflammatory agent
among the synthesized compounds. The whole library of synthesized compounds except compounds 5d and 5f was
found highly active for AChE inhibition and recommended for in vivo studies so that their therapeutic applications may
come in utilization.
