Design, Synthesis, Molecular Modeling, in Silico ADME Studies and Anti-HIV-1 Assay of New Diazocoumarin Derivatives

Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-hiv activity. overall, compounds were active against hiv at 100 µm. additionally, no cytotoxic effect was observed at this concentration. the compound with 4-chlorobenzyl group indicated the best anti-hiv activity (52%). docking studies using the later crystallographic data available for pfv integrase showed similar binding modes to hiv-1 integrase inhibitors. on the basis of these data, nitrogen atoms of 1,3,4-oxadiazole ring have been involved in the mg^2+ chelation and 4-chlorobenzyl group occupies the same position as 4-flourobenzyl group of raltegravir in the active site. in addition, in silico adme assay demonstrated favorable physicochemical properties for the new designed compounds. thus, synthesized structures could be introduced as a novel template for designing safe anti-hiv compounds with integrase inhibitory potential.