Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations

Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations

BRD9 and TAF1(2) have been regarded as significant targets of drug design for clinically treating acute myeloid leukemia, malignancies, and inflammatory diseases. In this study, multiple short molecular dynamics simulations combined with the molecular mechanics generalized Born surface area method w...

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Bibliographic Details
Main Authors: Lifei Wang, Yan Wang, Yingxia Yu, Dong Liu, Juan Zhao, Lulu Zhang
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
BRD9
TAF1(2)
MSMD
binding selectivity
free energy landscapes
Online Access:https://www.mdpi.com/1420-3049/28/6/2583

Internet

https://www.mdpi.com/1420-3049/28/6/2583

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