探索针对 SARS-CoV-2 nsp10 的潜在天然抑制剂。
Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10.
机构信息
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Department of Pharmaceutical Sciences, College of Pharmacy, Almaarefa University, Riyadh 13713, Saudi Arabia.
出版信息
Molecules. 2021 Oct 12;26(20):6151. doi: 10.3390/molecules26206151.
In continuation of our previous effort, different selection methods were applied to 310 naturally isolated metabolites that exhibited antiviral potentialities before. The applied selection methods aimed to pick the most relevant inhibitor of SARS-CoV-2 nsp10. At first, a structural similarity study against the co-crystallized ligand, S-Adenosyl Methionine (), of SARS-CoV-2 nonstructural protein (nsp10) (PDB ID: 6W4H) was carried out. The similarity analysis culled 30 candidates. Secondly, a fingerprint study against preferred compounds , , , , , , , , , , , , and . The docking studies picked , , , , and . While the ADMET analysis expected the likeness of the five candidates to be drugs, the toxicity study preferred compounds and . Finally, a density-functional theory (DFT) study suggested vidarabine () to be the most relevant SARS-Cov-2 nsp10 inhibitor.
延续我们之前的努力，我们应用了不同的筛选方法来筛选 310 种具有抗病毒潜力的天然分离代谢物。所应用的筛选方法旨在挑选出对 SARS-CoV-2 nsp10 最具抑制作用的化合物。首先，我们对与 SARS-CoV-2 非结构蛋白（nsp10）（PDB ID：6W4H）共结晶配体 S-腺苷甲硫氨酸（）进行了结构相似性研究。相似性分析筛选出 30 个候选物。其次，我们对优选化合物、、、、、、、、、、、、和进行了指纹研究。对接研究选择了、、、和。而 ADMET 分析预计这五个候选物具有药物相似性，毒性研究则更倾向于化合物和。最后，密度泛函理论（DFT）研究表明阿昔洛韦（）是最相关的 SARS-CoV-2 nsp10 抑制剂。
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