Title

Molecular docking analysis with IC₅₀ Assay FAK against for FDA approved drugs

Authors

Zeel Gandhi¹, Dale D. Tang², Ajay Nayak³ & Jitendra D. Belani¹*

Affiliation

¹Department of Pharmaceutical Sciences, College of Pharmacy, Thomas Jefferson University, Philadelphia, PA 19107; ²Department of Molecular Cellular Physiology, Albany Medical College, Albany, New York; ³Department of Translational Research, Sidney Kimmel Medical College, Thomas Jefferson University, Philadelphia, PA 19107; *Corresponding author

Email

Zeel Gandhi - E-mail: zeel.gandhi@students.jefferson.edu
Dale D. Tang - E-mail: tangd@amc.edu

Ajay Nayak - E-mail: ajay.nayak@jefferson.edu
Jitendra D. Belani - E-mail: jitendra.belani@jefferson.edu

Article Type

Research Article

Date

Received September 1, 2025; Revised September 30, 2025; Accepted September 30, 2025, Published September 30, 2025

Abstract

Focal Adhesion Kinase (FAK) plays a key role in cancer progression, making it a promising drug target. Hence, we screened 2,000 FDA-approved drugs using two docking tools, PyRx and GOLD. Top hits were analyzed for predicted binding affinities and molecular interactions, and selected compounds were tested in a luminescence-based IC₅₀ assay. Ponatinib emerged as a promising FAK inhibitor, showing favorable binding and measurable activity.

Keywords

Focal Adhesion Kinase, drug repurposing, FDA-approved drugs, molecular docking, GOLD, PyRx, IC₅₀ assay, Ponatinib

Citation

Gandhi et al. Bioinformation 21(9): 3165-3169 (2025)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.