Virtual Screening of Native Variants of Focal Adhesion Kinase - A QSAR, Molecular Docking, and Dynamic Simulation Study

Objective: Focal adhesion kinase (FAK) is a cytosolic tyrosine kinase that controls integrin and growth factor signaling pathways. FAK is a promising therapeutic target for cellular adhesion-related disorders, such as cancer. Methods: In this study, in silico techniques like quantitative structure-activity relationship (QSAR), Molecular Docking, and Dynamic Simulation were used to study the interactions between small molecules and FAK. Results: The constructed QSAR model showed good statistical parameters (Q2=0.8040 and R2=0.8499), indicating that it is stable and reliable. Based on this model, several new compounds were screened from small molecule databases and their inhibitory activities were validated by molecular docking and molecular dynamics simulation. Pharmacokinetic parameters were checked using in silico ADME testing. Conclusion: Results show that the protein-ligand complexes are stable during the simulation and are considered potential inhibitors of Focal Adhesion Kinase.