MOLECULAR DOCKING OF PHYTOCHEMICALS AS INHIBITORS OF EGFR IN NON-SMALL CELL LUNG CANCER
DOI:
https://doi.org/10.22159/ijms.2022.v10i4.45085Keywords:
EGFR, Phytocompounds, Non-small cell lung cancer, Medicinal plants, Docking, CancerAbstract
Objective: The epidermal growth factor has a predominant role in the pathogenesis of non-small cell lung cancer. The current is focused on addressing the phytocompounds for Ashwagandha as a potential therapeutic target for non-small cell lung cancer.
Methods: ADME analysis and PyRx were used to screen the phytochemicals selected from IMPPAT (Indian Medicinal Plants, Phytochemistry, And Therapeutics). The EGFR protein was retrieved from PDB (5ZWJ). The ligands with poor binding affinity were removed, and the remaining ligands were advanced to docking with AutoDock Tools.
Results: The assessment of the ligands with that of proteins portrayed that the ligands Withaferin A, Withanolide Q, Withanolide R, and Casuarinin have a better binding affinity with the protein.
Conclusion: Withaferin is a useful phytochemical found in ashwagandha and has a specific inhibitory effect on EGFR; therefore, it can be utilized as a therapeutic target for non-small cell lung cancer.
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