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Updated: Jul 8, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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分子动力学模拟和MM-GBSA揭示了一种新型的小分子来对抗流感A型RNA依赖RNA聚合酶

Ahmed Samir1, Wael M Elshemey2, Abdo A Elfiky1

  • 1Biophysics Department, Cairo University, Giza, Egypt.

Journal of biomolecular structure & dynamics
|December 13, 2023
PubMed
概括

研究人员通过计算建模了流感A病毒聚合酶相互作用. 一种新型化合物ZINC66032798被确定为一种潜在的抑制剂,通过向RNA依赖RNA聚合酶中的保存活性位点.

关键词:
流感是一种病毒.在MM-GBSA中使用.这是PA-CTD.这是一种依赖RNA的RNA聚合酶.分子动力学模拟模拟酸蛋白与蛋白质对接

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