天然产物对SARS - CoV-2的NSP15的基于结构的抑制剂筛选显示胸腺五肽和橄榄苦苷是有效的抑制剂
Structure-based inhibitor screening of natural products against NSP15 of SARS- CoV-2 revealed Thymopentin and Oleuropein as potent inhibitors
摘要：
冠状病毒是有包膜的、非节段的正义RNA病毒，其在RNA病毒中具有最大的基因组。基因组包含一个大的复制酶ORF，编码非结构蛋白（NSP）、结构和辅助基因。NSP 15是巢病毒RNA尿苷酸特异性核糖核酸内切酶（NendoU），具有C末端催化结构域。NSP 15的核糖核酸内切酶活性干扰宿主的先天免疫应答。在这里，我们筛选了Selleckchem天然产物数据库中针对NSP 15的化合物，胸腺五肽和橄榄苦苷显示出最高的结合能。通过分子动力学模拟进一步验证了这些分子的结合，发现了非常稳定的复合物。这些药物可能作为有效的抗病毒分子降低病毒的毒力。这两种抑制剂的未来验证值得考虑用于治疗COVID-19的患者。
英文摘要：
Coronaviruses are enveloped, non-segmented positive-sense RNA viruses that have the largest genome among RNA viruses. The genome contains a large replicase ORF encodes nonstructural proteins (NSPs), structural and accessory genes. NSP15 is a nidoviral RNA uridylate-specific endoribonuclease (NendoU) has C-terminal catalytic domain. The endoribonuclease activity of NSP15 interferes with the innate immune response of the host. Here, we screened Selleckchem Natural product database of compounds against the NSP15, Thymopentin and Oleuropein showed highest binding energies. The binding of these molecules was further validated by Molecular dynamic simulation and found very stable complexes. These drugs might serve as effective counter molecules in the reduction of virulence of this virus. Future validation of both these inhibitors are worth consideration for patients being treated for COVID -19.
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