A facile one-pot synthesis, computational and molecular docking studies of benzimidazole and benzothiazole compounds using Amberlite IRA 400-Cl resin as green/reusable catalyst

•A reusable anionic resin as catalyst for the synthesis of benzimidazole and benzothiazole compounds.•Two compounds were optimized using DFT method, B3LYP/6-311G(d,p)basis set.•HOMO - LUMO and (MEP) of the compounds were studied.•NLO properties of selected two compounds were performed.•Molecular Docking was performed to establish the biological significance.