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基于体和结构的虚拟查发现了SARS-CoV-2尖端蛋白与ACE2宿主受体相互作用的新抑制剂

Timoteo Delgado-Maldonado¹, Alonzo González-González¹, Adriana Moreno-Rodríguez²

¹Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Reynosa 88710, Mexico.

|May 25, 2024

概括

研究人员确定了新型化合物,通过阻断尖端蛋白和ACE2受体相互作用来抑制SARS-CoV-2的进入. 这些潜在的治疗药物显示出高疗效和低细胞毒性,为COVID-19治疗提供了新的选择.

科学领域:

病毒学病毒学
药物发现药物发现药物发现
计算化学计算化学

背景情况:

严重急性呼吸系统综合征冠状病毒2 (SARS-CoV-2) 变种需要新的治疗策略.
抑制SARS-CoV-2尖端蛋白与ACE2受体的相互作用是防止病毒进入的关键目标.

研究的目的:

使用虚拟查识别SARS-CoV-2尖端蛋白-ACE2相互作用的潜在抑制剂.
评估已识别的化合物作为抗病毒剂的疗效和安全性.

主要方法:

基于体和结构的虚拟查 (LBVS和SBVS) 以确定潜在的抑制剂.
基于ELISA的酶测试以确认抑制活性.
分子对接和动态 (MD) 模拟以评估结合稳定性和相互作用.

主要成果:

五种化合物 (DRI-1至DRI-5) 被确定并确认是抑制剂.
这些化合物显著抑制了尖端蛋白-ACE2相互作用 (69.9099.65%在50μM).
DRI-2 (IC50 = 8.8 μM) 和DRI-3 (IC50 = 2.1 μM) 显示出强大的抑制作用,具有有利的细胞毒性概况 (CC50 > 90 μM).

结论:

化合物DRI-2和DRI-3是针对SARS-CoV-2的进一步临床前开发的有希望的候选者.
这些抑制剂通过向尖端蛋白-ACE2相互作用来有效地阻止病毒的进入.
这些已识别的化合物代表了管理COVID-19的潜在治疗选择.

关键词:

在 COVID-19 疫情中,这就是SARS-CoV-2病毒.病毒进入的抑制剂.蛋白蛋白相互作用抑制剂蛋白蛋白相互作用抑制剂斯派克斯派克斯派克斯就是一个尖刺.

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