The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors was written by Chen, Yu;Zheng, Yongxiang;Fong, Pedro;Mao, Shengjun;Wang, Qiantao. And the article was included in Physical Chemistry Chemical Physics in 2020.COA of Formula: C26H33N5O3 This article mentions the following:
The success of a structure-based drug is highly dependent on a known binding pose of the protein-ligand system. However, this is not always available. The authors set out to explore the applicability of the popular and easy-to-use MD-based MM/GBSA method to determine the binding poses of known FGFR inhibitors. MM/GBSA combined with 100 ns of MD simulation significantly improved the success rate of docking methods from 30-40% to 70%. This work demonstrates a way that the MM/GBSA method can be more accurate than it is in ligand ranking, filling a gap in structure-based drug discovery when the binding pose is unknown. In the experiment, the researchers used many compounds, for example, rel-N-(5-(3,5-Dimethoxyphenethyl)-1H-pyrazol-3-yl)-4-((3R,5S)-3,5-dimethylpiperazin-1-yl)benzamide (cas: 1035270-39-3COA of Formula: C26H33N5O3).
rel-N-(5-(3,5-Dimethoxyphenethyl)-1H-pyrazol-3-yl)-4-((3R,5S)-3,5-dimethylpiperazin-1-yl)benzamide (cas: 1035270-39-3) belongs to piperazine derivatives. Industrial applications of piperazine include the manufacture of plastics, resins, pesticides and brake fluids. Piperazine is formed as a co-product in the ammoniation of 1,2-dichloroethane or ethanolamine. These are the only routes to the chemical used commercially.COA of Formula: C26H33N5O3
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics