论文标题
基于结构的抑制剂筛选天然产物针对SARS-COV-2的NSP15揭示胸腺激素和油蛋白作为有效的抑制剂
Structure-based inhibitor screening of natural products against NSP15 of SARS- CoV-2 revealed Thymopentin and Oleuropein as potent inhibitors
论文作者
论文摘要
冠状病毒是RNA病毒中最大的基因组最大的冠状，非细分阳性RNA病毒。基因组包含大型复制酶ORF编码非结构蛋白（NSP），结构和辅助基因。 NSP15是一种Nidoviral RNA尿苷特异性内核酸酶（Nendou）具有C末端催化结构域。 NSP15的内核酸酶活性会干扰宿主的先天免疫反应。在这里，我们筛选了针对NSP15的SelleckChem天然产品数据库，胸腺蛋白和烯烃的结合能最高。通过分子动力学模拟进一步验证了这些分子的结合，并发现了非常稳定的复合物。这些药物可以用作有效的反分子，以降低该病毒的毒力。这两种抑制剂的未来验证对于接受Covid -19治疗的患者值得考虑。
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.
