Microwave assisted synthesis, characterization, molecular docking and pharmacological activities of some new 2′-hydroxychalcone derivatives

Abstract

Synthesis of six new α, β-unsaturated carbonyl compounds (2′-hydroxychalcones) from 2′-hydroxyacethophenone and aromatic aldehyde derivatives under microwave condition has been described due to their pharmaceutical interest. They were characterized by FTIR, 1H NMR, Mass spectra, micro-analytical data and other physic-chemical properties. Density functional theory (DFT) with B3LYP/6-311 + G (d,p) has been employed for the optimization of all synthesized chalcones which helps to confirm the structures of the compounds proposed based on experimental evidences. The synthesized compounds were proved to inhibit microbial activity and showed good antioxidant property. Molecular docking was performed against prostaglandin H2 (PGH2) synthase protein 5F19. The binding affinity and binding mode of 2′-hydroxychalcones with this protein was searched considering paracetamol (PCT) as standard.