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Identification of Potential Inhibitors from Traditional Chinese Medicine for Fibroblast Growth Factor Receptor 1 Based on Virtual Screening and Molecular Dynamics Analysis
Author(s) -
Sun Peng,
Jiang Chen,
Zhou GuiFen,
Zhang Qiao Yan,
Cheng Gang,
Qin LuPing
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904369
Subject(s) - fibroblast growth factor receptor 1 , virtual screening , bioinformatics , computational biology , cancer research , medicine , fibroblast growth factor , biology , drug discovery , receptor
Fibroblast growth factor receptor 1 (FGFR1) is involved in the process of cell proliferation, differentiation and function, especially in bone skeletal development. It is a potential new therapeutic target for osteoporosis and other skeletal‐related diseases. In this study, we aim to identify FGFR1 inhibitors from Traditional Chinese Medicine (TCM) database by the structure‐based virtual screening and MM/GBSA scoring. First, 26450 compounds were filtered by Lipinski rules of five, followed by a hierarchy virtual screen workflow which includes glide docking, ranking, cluster analysis and visual inspection to afford 40 potential compound candidates. Finally, 6 candidates were selected based on MM/GBSA binding energy analysis of the with FGFR1 protein. Our modelling study would provide some clues to the discovery of novel FGFR1 inhibitors as potential therapeutic drugs for osteoporosis. In addition, given multipotency characteristic of FGFR1, these potential inhibitors might provide some reference to other related diseases, such as non‐small cell lung cancer and squamous cell lung cancer.