Insilico Inhibitory Analysis of Supramolecular Compounds against COX-1 and COX-2

Abstract

In the this study owing to these side effects anti-inflamantery drugs we have selected some of synthetic supramolecular compounds containing sulphones and hydrazones, SM (1-5) for the inhibition of COX-1 and COX-2. All selected SM (1-5) compound were optimized by using Avogadro, gaussian09 software, using B3LYP theory and 6-31g basis sets through density functional theory. The title target enzymes were obtained from protein data bank, the optimized supra-molecular compounds (SM1-SM5) were theoretically docked in an active pocket of target enzymes COX-1 and COX-2 by using MGL tools, Auto Dock vina. For each compound ten conformers were generated in which top ranked conformations with lowest binding energy of each compound was selected for further analysis. The inhibitors-protein interaction was visualized after docking in Pymol, BIOVIA discovery studio and ligplot which help in visualization of ligand-receptor hydrogen bonding, π…π interaction, aromatic interactions and hydrophobic interactions. The test compounds show better inhibitory activity against COX-1 and COX-2.  The results of molecular docking analysis reveal promising binding interactions, from -10.13 to 17.48 kcal/mol best than the standard Ibrofen -8.81 kcal/mol. These findings suggest that the these compounds have significant inhibitory potential against COX-1 and COX-2 and could serve as promising lead compounds for future in vitro and in vivo studies aimed at developing new anti-inflamantery condidates.