In Silico Induced-Fit Molecular Docking and Pharmacokinetic Investigations of Pentacyclic Compounds as Promising Inhibitors of Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX)

Abstract

The current search involves the discovery of cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) inhibitory potentials of some pentacyclic macromolecules by employing the Maestro 9.1 software where Glide module was utilized for the induced-fit docking (IFD). In addition to it, the critical pharmacokinetic aspects such as QPPMDCK, QPlogPo/w, % human oral absorption, QPPCaco, and QPlogS were estimated. The study fruitfully opened the therapeutic pharmacodynamic perspectives and pharmacokinetic attributes of some macromolecular structures in the upcoming area of inflammation.

Keywords: Anti-inflammatory, cyclooxygenase-2 (COX-2), lipoxygenase (LOX), docking, pentacyclic, pharmacokinetics

Cite this Article

Tomy Muringayil Joseph, Debarshi Kar Mahapatra. In Silico Induced-Fit Molecular Docking and Pharmacokinetic Investigations of Pentacyclic Compounds as Promising Inhibitors of Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX). Research & Reviews: A Journal of Drug Design & Discovery. 2018; 5(2): 13–17p.