Design, Docking, ADMET and PASS Prediction Studies of Novel Chromen-4-one Derivatives for Prospective Anti-Cancer Agent

Abstract

In-silico analysis is being used nowadays as an efficient method for drug design to address the pharmacokinetic profile of the drug under study and also to predict the optimized orientation of the ligand against a specific drug target by docking software. It is a cost-effective and time saving technique that requires limited manpower. In this present study a library of substituted benzimidazolyl chromen-4-one chalcones and substituted benzimidazolyl pyrimidinyl chromen-4-one derivatives were designed, molecular docking was accomplished using AutoDock Vina and in-silico ADMET were estimated using online tools. Out of 16 analogues having lower binding energy only 12 were selected on the basis of “Lipinski Rule of Five” as orally bioavailable lead compounds. PASS (Prediction of activity spectra of substances) was also performed on the selected compounds. The pharmacokinetic information and molecular docking patterns of compounds obtained in this study can give an important lead in development of novel COX-2 inhibitors with safer pharmacokinetic and pharmacodynamic characteristics.