Y. Faletrov, V. Staravoitava, H. Pozniak, V. Shkumatov
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引用次数: 0
摘要
我们使用Autodock Vina软件进行计算机辅助蛋白质配体对接测试，揭示了来自植物和替代生物体的少数α-和β-二酮作为冠状病毒SARS-CoV-2 (COVID-19的病原体)少数蛋白质的共价配体的潜力。结果表明，β-二酮6-姜二酮(Pubchem code CID162952)、8-姜二酮(CID14440537)、四氢姜黄胺(CID124072)和α-二酮wallitaxane E (CID132967478)的结合能(对接分数，Ebind, kcal/mol)小于-7.5，配体羰基到某些冠状病毒酶精氨酸残基侧链氮的距离在0.4 nm以内。计算机显示的相互作用很有趣，值得在体外验证，他们指出了研究化合物和相关天然材料作为对抗冠状病毒感染的工具的可能性。
Natural diketones as potential covalent ligands for SARS-CoV-2 proteins: an in silico docking study
Our computer-aided protein-ligand docking test using Autodock Vina software allowed to reveal the potential of few α- and β-diketones from plants and alternative living organisms as covalent ligands for few proteins of coronavirus SARS-CoV-2 – a causative agent of COVID-19. It has been established that values for energy of binding (docking score, Ebind, kcal/mol) less than –7.5 and for distances of ligands’ carbonyl groups to side chain nitrogens of arginine residues of some coronaviral enzymes within 0.4 nm have been true for β-diketones 6-gingerdione (Pubchem code CID162952), 8-gingerdione (CID14440537), tetrahydrocurcumine (CID124072) as well as α-diketone wallitaxane E (CID132967478). The in silico revealed interactions are interesting to be verified in vitro and they point out a possibility of investigation of the compounds and related natural materials as tools for struggle against coronaviral infections.
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