Virtual screening integrating ligand-based and structure-based models followed by pharmacokinetic study for the identification of COX-2 inhibitor leads
by V. Divya
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 16, No. 2, 2024

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.

Online publication date: Wed, 16-Oct-2024

The full text of this article is only available to individual subscribers or to users at subscribing institutions.

 
Existing subscribers:
Go to Inderscience Online Journals to access the Full Text of this article.

Pay per view:
If you are not a subscriber and you just want to read the full contents of this article, buy online access here.

Complimentary Subscribers, Editors or Members of the Editorial Board of the International Journal of Computational Biology and Drug Design (IJCBDD):
Login with your Inderscience username and password:

Username:        Password:          Forgotten your password?

Want to subscribe?
A subscription gives you complete access to all articles in the current issue, as well as to all articles in the previous three years (where applicable). See our Orders page to subscribe.

If you still need assistance, please email subs@inderscience.com