Discovery of SRC Inhibitors by Docking-Based Virtual Screening

Yu Jiang ； Zheng Shi ； TianYu ； Li-Jia Cheng ； Shan Wang ； Xiao-Qian Chen ； Rong Liu ； Li Yuan

《International Journal of Animal and Veterinary Advances》 8卷1期 (2015/01) Pp. 7-13

https://doi.org/10.19026/ijava.8.2392

並列摘要

SRC is a vital target in a series of biological process associated with tumor growth and development, including proliferation, neovascularization and metastasis. It is well known that virtual screening has become an integral part of the drug discovery process. Therefore, it is of great significant to identify novel SRC inhibitors by structure-based virtual screening. In this study, we carried out virtual screening and molecular dynamics simulations to identify SRC inhibitors from Food and Drug Administration (FDA)-approved small molecule drugs. We finally identified that ZINC13831150may serveasa potential ＂new use＂ agent targeting SRC. Together, our findings may suggest that our discovered small molecules could be effective SRC inhibitor candidates for further study.

並列關鍵字

Drug development ； kinase ； kinase inhibitor ； SRC ； virtual screening