Substituted benzocoumarin derivatives: synthesis, characterization, biological activities and molecular docking with ADME studies

Abstract

Herein, an efficient and convenient method for the synthesis of 4-(substitutedphenyl)-1,2-dihydro-2-oxo-6-(2-oxo-2H-benzo[g]chromen-3-yl)pyridine-3-carbonitrile derivatives have been reported using ammonium acetate as catalyst. The structures of synthesized compounds were confirmed using FT-IR, 1H, 13C-NMR and LC-MS spectroscopic techniques. The synthesized compounds have been evaluated for antibacterial activity against bacterial strains by agar diffusion method at different concentrations. Further, all the targeted compounds were screened for anti-oxidant and anti-cancer studies by DPPH and MTT assay methods at different concentrations. Compound 4b displayed good antioxidant and anticancer (against MCF-7 cell line) activity. Further, the binding capability for the synthesized compounds (4a–j) was analyzed by molecular docking studies using human peroxiredoxin 5 (PDB ID: 1HD2) and P38 MAP kinase (PDB ID: 1OUK) protein. Further, the physicochemical properties were analysed from ADME studies respectively.

Keywords

• benzo-coumarin
• anti-bacterial
• anti-cancer
• anti-oxidant
• molecular docking