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Updated: Jun 17, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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新组合的反向QSAR和分子对接方法用于基于支架的药物发现

Rafik Menacer1, Saad Bouchekioua2, Saida Meliani2

  • 1Centre de Recherche en Sciences Pharmaceutiques, Constantine, 25000, Algeria; Centre de Recherche Scientifique et Technique en Analyses Physico-Chimiques CRAPC, BP 384, Zone Industrielle, Bou-ismail, Tipaza, RP, 42004, Algeria.

Computers in biology and medicine
|August 11, 2024
PubMed
概括

研究人员使用计算机辅助药物发现识别了SARS-CoV-2主要蛋白酶 (Mpro) 的新型植物化学抑制剂. 三种有前途的化合物,PF9,PF11和PF15,显示出强大的结合能和稳定的相互作用,需要进一步调查作为潜在的COVID-19治疗方法.

关键词:
ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME这种类型的酸盐是酸盐.黄醇 (Flavonols) 是一种含有黄的成分.反向QSAR是一种反向QSAR.分子对接是分子对接.分子动力学分子动力学在SARS-CoV-2mpro中使用.

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