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Abstract:
Triazole is a heterocyclic compound, containing a five-membered ring of two carbon atoms and three nitrogen atoms with formula C2H3N3. Triazoles exhibit substantial isomerism, counting on the positioning of the nitrogen atoms within the ring. One of its two potential isomers, 1, 2, 4- triazole, is (wonder nucleus) and has practically all biological activity like antimicrobial, antiviral, analgesic, anti-inflammatory, antineoplastic, sedative, anxiolytic, anticonvulsant, antimigraine and other activities. The main objective of this work is to report the study of some novel 1,2,4-triazole derivatives for their binding activity in the non-nucleoside inhibitory binding pocket (NNIBP) of HIV-1 RT. Here the methodology consists of 10 compounds (SRG1-SRG10) which, based on the pharmacophoric group requirements of the NNRTIs, have been designed and drawn using ChemDraw and docked against NNIBP of HIV-1 RT (PDB ID:1RT2) receptor using Auto-dock Vina software. Binding mode analysis showed that among ten designed compounds, compound-SRG4, N-(4-chlorophenyl)-2-((3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazole-4-yl) amino) acetamide gave the highest docking score of -7.2Kcal/mole when compared to the standard Nevirapine. It also exhibited hydrogen bond interaction with TYR-318 amino acid of the NNIBP of 1RT2. The finding of the present study concludes that compound SRG4 can be used as a lead for preparing further synthetic derivatives which can also be used for docking studies in the NNIBP of HIV-1- RT.
Keywords: 1,2,4- triazole, HIV-1 RT, Molecular docking, NNRTIs, 1RT2, NNIBP.