Synthesis, biological evaluation, and molecular dynamics of novel coumarin based phosphorothioates as cholinesterase inhibitors

•S-aryl phosphorothioates and sulfonyl-2H-chromen-2-one derivatives via metal-free catalyzed reactions were synthesized.•All the compounds were evaluated for their AChE inhibitory activity.•Compound 7a presented the best acetylcholinesterase inhibition selectivity index.•Molecular dynamic and system stability were studied.•Compound 7a-bound to protein complex system acquired a relatively more stable conformation than the other studied systems.•The molecular modeling exhibited favored interactions with the binding sites of ChE enzyme.