Inhibiting two cellular mutant epidermal growth factor receptor tyrosine kinases by addressing computationally assessed crystal ligand pockets-Reference-Cited by-同舟云学术

Inhibiting two cellular mutant epidermal growth factor receptor tyrosine kinases by addressing computationally assessed crystal ligand pockets

Published:2019-04 Issue:8 Volume:11 Page:833-846
ISSN:1756-8919
Container-title:Future Medicinal Chemistry
language:en
Short-container-title:Future Medicinal Chemistry

Author:

Lee Jia-Hau¹²,Lin Wei-Chen¹,Wen Tsung-Kai³,Wang Chihuei¹,Lin Ying-Ting¹

Affiliation:

1. Department of Biotechnology, College of Life Science, Kaohsiung Medical University, Kaohsiung, Taiwan

2. Graduate Institute of Natural Products, College of Pharmacy, Kaohsiung Medical University, Kaohsiung, Taiwan

3. School of Post-Baccalaureate Chinese Medicine, Tzu Chi University, Hualien 97004, Taiwan

Abstract

Aim: Blocking receptor tyrosine kinases is a useful strategy for inhibiting the overexpression of EGFR. However, the quality of crystal pocket is an essential issue for virtually identifying new leads for surviving resistance cancer cells. Results: With the examinating crystal pocket quality by the self-docking root-mean-square deviation (RMSD) calculation, we used the two best kinase pockets of mutant EGFR kinases, T790M/L858R and G719S, for virtual screening. After sorting all the docking poses of the 57,177 library compounds by consensus scores, three evidently blocked cellular EGFR phosphorylation in the H1975 and SW48 cell lines. Conclusion: The computationally assessed qualities of crystal pockets of crystal EGFR kinases can help identify new cellular active and target-specific ligands rapidly and at low cost.

Publisher

Future Science Ltd

Subject

Drug Discovery,Pharmacology,Molecular Medicine

Link

https://www.future-science.com/doi/pdf/10.4155/fmc-2018-0525

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