#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 overexpressed in cancer cells and plays a pivotal role in the proliferation of tumor malignancy. There is no FDA-approved and marketed the drug as FAK inhibitor for clinical use by far. This calls for a dire need to advance an area of active FAK inhibitors as possible anticancer entities. In the present study, applying appropriate filters in the ZINC database, 631 compounds were selected and virtually screened using Autodock Vina in PyRx 0.8. Further, Lipinski’s Rule of Five (Ro5) was applied on the best hits identified through molecular docking studies to find their drug-likeness using SwissADME. The compounds were further screened for their toxicity by Pro Tox II. Our analysis identified four hits, compounds ZINC95595125, ZINC43200601, ZINC40395224, and ZINC95593660, which exhibited an excellent binding score along with passing the ADMET evaluations making these ligands a primary choice to be tested experimentally. The identified hits displayed good crucial interaction with the FAK enzyme (PBD ID: 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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