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Updated: Jun 3, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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通过分子对接和分子动力学模拟发现了三种BRD4抑制剂的选择性抑制机制

W Chen1, L Sang1, R Wang1

  • 1College of Chemistry and Chemical Engineering, Qiqihar University, Qiqihar, P. R. China.

SAR and QSAR in environmental research
|January 8, 2025
PubMed
概括

含基蛋白4 (BRD4) 抑制剂Cpd11,Cpd14和Cpd23选择性地与BRD4-BD1和BRD4-BD2结合. 由关键残留物驱动的范德瓦尔斯相互作用对于这种选择性结合至关重要,为药物开发提供了洞察力.

关键词:
这就是BRD4D.模拟MD的模拟方法能量的计算能量的计算.分子对接的分子对接.选择性机制是一种选择性机制.

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