In-silico analysis of 1,3-bis (P-hydroxyphenyl)urea as anti-inflammatory through inhibition of cox-1 and tnf-α

Abstract

A new compound of 1,3-bis(p-hydroxyphenyl) urea was designed and predicted to have fewer hepatotoxic side effects and as analgetic. Synthesis of 1,3-bis(p-hydroxyphenyl) urea could be carried out by reaction between p-aminophenol and urea. This study evaluated the mechanism of 1,3-bis(p-hydroxyphenyl) urea in inhibition of COX-1 and TNF-α with molecular docking. Docking was performed on the receptor file COX-1 (PDB ID: 1CQE) and TNF-α (PDB ID: 2AZ5) using AutoDock Vina PyRx 9.5 program and visualized by Ligplot 2.1 and PyMol 2.3.1. Two and three-dimension conformation models of compounds were generated by the MarvinSketch program. The docking score of ligand control, 1,3-bis(p-hydroxyphenyl) urea, diclofenac and dexamethasone towards 1CQE and 2AZ5 were-8.4;-10.6;-7.4 Kcal/mol and –9.2;-9.6; 7.1 Kcal/mol respectively. 1,3-bis(p-hydroxyphenyl) urea interacted with more amount of amino acid residues if compare with dexamethasone, diclofenac and ligand control.