#113: Identification of newer hits as potential FAK inhibitors using in-silico methods

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Nadar, S. .; Khan, T. #113: Identification of Newer Hits As Potential FAK Inhibitors Using in-Silico Methods. J Pharm Chem 2022, 8.

Abstract

Focal adhesion kinase (FAK), a protein tyrosine kinase has been found to be overexpressed in cancer cells and plays a pivotal role in the proliferation of tumour malignancy. By far, there is no FDA approved and marketed drug as FAK inhibitor for clinical use. This calls for a dire need to advance an area of active FAK inhibitors as potential anticancer entities. In the present study, applying appropriate filters in the ZINC database, 631 compounds were selected and virtually screened by using Autodock Vina in PyRx 0.8. Further the Lipinski’s Rule of five was applied on the best hits identified through molecular docking studies to find their druglikeness using SwissADME. The compounds were further screened for their toxicity by Pro Tox II. Our analysis resulted in identifying four hits, compounds ZINC95595125, ZINC43200601, ZINC40395224 and ZINC95593660 which exhibited good binding score along with passing the ADMET evaluations making these ligands a primary choice to be tested experimentally. The identified hits displayed good binding interaction with the FAK enzyme (PBD: 2ETM) and can be considered as potential leads. Further in-vitro and in-vivo anticancer activity against selected cell lines in which FAK are overexpressed can be carried out for these identified compounds. 

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