在 silico 中,使用分子对接和动力学重新定位药物,以准SARS-CoV-2 S-glycoprotein和ACE2受体之间的蛋白相互作用

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Updated: Jun 9, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

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Dania Hussein1, Abdullah Almatrafi1, Mohammed Gomaa2

  • 1Pharmacology and Toxicology, Imam Abdulrahman bin Faisal University, Khobar, Saudi Arabia.

F1000Research
|October 30, 2024
PubMed
概括

计算药物发现通过准S-葡萄糖蛋白-ACE2相互作用,确定了莱美赛克林和赫索普雷纳林作为SARS-CoV-2进入的潜在抑制剂. 这些重新设计的药物显示出对COVID-19治疗的希望.

关键词:
ангиотензин转化酶-2 的使用.这种S-糖蛋白蛋白是S-glycoprotein.这是SARS-CoV-2病毒.药物重新利用. 药物重新利用.分子动力学分子动力学蛋白质相互作用 蛋白质相互作用

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