Computational Approaches to Identifying Potent FAK Inhibitors: A Molecular Docking and Toxicity Study

Abstract

Focal Adhesion Kinase (FAK) is a crucial non-receptor tyrosine kinase involved in cellular processes such as survival, proliferation, and migration, making it a promising target in cancer therapy. This study focuses on the identification and evaluation of potential FAK inhibitors through computational docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling. A virtual screening of a large compound library was conducted using molecular docking techniques to predict the binding affinity and interaction of the compounds with the active site of FAK. The top-ranked compounds were further analyzed for their pharmacokinetic properties and toxicity profiles using ADMET prediction tools to ensure their drug-likeness and safety. Results from the docking studies identified several high-affinity ligands that fit well within the FAK active site, showing significant hydrogen bonding and hydrophobic interactions. ADMET analysis of these lead compounds indicated favorable absorption, distribution characteristics, and metabolic stability, with minimal predicted toxicity. This integrated computational approach provides a robust framework for the discovery of novel FAK inhibitors with optimal therapeutic potential and reduced adverse effects, paving the way for future in vitro and in vivo validation studies.