Evaluation of Potential EGFR Inhibitors for Non-small Cell Lung Cancer: A Structure-based Virtual Screening and Molecular Dynamics Study
Gobalan Krishnasamy, Sudharsan Parthasarathy, Shalini Rajasekaran, T. William Raja, S. Geet Andrea, Siva Vijayakumar Tharumasivam
Journal of Pharmaceutical Research International · pp. 253–263 · Published 11 Nov 2024
10.9734/jpri/2024/v36i117617Abstract
Non-small cell lung cancer is a leading cause of cancer deaths globally. EGFR is one of the attractive drug targets for non small cell lung cancer. It was first identified receptor tyrosine kinase receptor. It plays a critical role in the variety of biological activity apoptosis, cell cycle progression, differentiation, development, and transcription. Somatic mutation occurs in human EGFR. After that the normal function of EGFR was over expressed can leads to develop lung cancer. In this study we have identified three potential compounds using structure based virtual screening. Then thus compounds were evaluated ADME properties, all the compounds are under acceptable range with predicted ADME properties, then thus protein-ligand complex stability were carried out using Gromacs. The stability of the protein-ligand complex is stable throughout entire simulation, especially MET 769 is significant for stability of the complex. Furthermore, invitro cytotoxicity assay were performed for the best one compounds against non small cell lung cancer cell line.
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