Structure-based identification of novel FAK1 inhibitors using pharmacophore modeling, molecular dynamics, and MM/PBSA calculations.

ABSTRACT: Focal adhesion kinase 1 (FAK1) is a non-receptor tyrosine kinase involved in cancer metastasis and tumor progression. Due to its role in regulating cell migration and survival, FAK1 is considered a promising target for cancer therapy. While large chemical databases such as ZINC offer a wide variety of molecules, many of them have not yet been explored as potential FAK1 inhibitors.In this study, we applied several computational methods to identify new inhibitors of the FAK1 kinase domain. Pharmacophore models were built based on the FAK1-P4N complex (PDB ID: 6YOJ), and the most statistically reliable model was used to screen compounds from the ZINC database. Hits were first docked using AutoDock Vina in PyRx, and seventeen compounds with acceptable pharmacokinetic properties and low predict

SUBMITTER: Hajipasha A 

PROVIDER: S-EPMC12606203 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature