Title: Virtual screening integrating ligand-based and structure-based models followed by pharmacokinetic study for the identification of COX-2 inhibitor leads

Authors: V. Divya

Addresses: Department of Chemistry, Milad-E-Sherief Memorial College, Kayamkulam, University of Kerala, Kerala, 690502, India

Abstract: Cyclooxygenase-2 (COX-2) inhibitors prevent the cyclooxygenase pathways from producing the inflammatory mediators COX-2. Using quantitative structure activity relationship (QSAR) development, virtual screening, and molecular docking approaches, 10 intriguing COX-2 inhibitors were found in the current study from a series of 1023 compounds, comprising compound 50 analogues. One statistical model was adopted for COX-2 inhibition with R² = 0.8382 and Q² = 0.7998. Docking studies were performed to quantify the binding affinity of eligible query compounds towards COX-2 protein and to uncover the specific interactions that take place between ligands and the protein they are trying to bind to using Celecoxib as a reference. There were found to be powerful hydrogen bonding interactions between the target molecule and ligand molecules. The pharmacokinetic features using ADMET investigation revealed that molecules VS309, VS313, VS315, VS316, VS317, VS325 and VS326 were said to be taken as the best molecules without any hazardous impact.

Keywords: COX-2 inhibitors; QSAR; quantitative structure activity relationship; virtual screening; molecular docking; pharmacokinetic analysis.

DOI: 10.1504/IJCBDD.2024.142264

International Journal of Computational Biology and Drug Design, 2024 Vol.16 No.2, pp.93 - 111

Received: 03 Dec 2022
Accepted: 13 Oct 2023
Published online: 16 Oct 2024 *

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