Molecular Docking Study of a Series of Substituted Xanthone Derivatives as Novel COX-2 Inhibitors Targeting Prostaglandin Endoperoxide Synthase -2

摘要

Objectives: To design novel 3,6-bis(3'- substituted propoxy) and 3,6-bis(5'- substituted pentyloxy)xanthone derivatives targeting Prostaglandin endoperoxide synthase-2 by molecular docking study and to evaluate their COX-2 inhibitory potential.Materials and Method: The protein structure was downloaded from RCSB protein databank and the ligands were prepared using Chemdraw freeware. Discovery Studio version 2.5 was used for studying the binding interactions. Molinspiration Cheminformatics and OSIRIS property explorer were utilized online to predict the molecular properties and toxicities of the designed compounds.