Ismail Noor Zafirah, Adebayo Ismail Abiola, Mohamad Zain Nur Nadhirah, Arsad Hasni
Advanced Medical and Dental Institute, Universiti Sains Malaysia, Bertam, Kepala Batas, Penang, Malaysia.
Department of Microbiology and Immunology, Faculty of Biomedical Sciences, Kampala International University, Western Campus, Ishaka, Bushenyi, Uganda.
Nat Prod Res. 2022 Jun;36(11):2848-2852. doi: 10.1080/14786419.2021.1919104. Epub 2021 May 5.
has been reported to have many medicinal properties and it is traditionally used in treating viral lesions. This study aims to determine the molecular docking of compounds detected by Gas Chromatography-Mass Spectrometry (GC-MS) with the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2 main protease) protein and its host receptor angiotensin-converting enzyme 2 (ACE2) protein using the AutoDock 4.2 tool. The drug-likeness and molecular docking analyses showed that fourteen compounds of satisfied the Lipinski's rule of five and they exhibited good inhibitory effects against the SARS-Cov-2 main protease and ACE2 proteins. In addition, the glyceryl 2-linolenate compound was found to have the most potent binding affinities with both proteins. The results provide useful insights into the molecular inhibitory interactions of compounds detected by GC-MS analysis with the targeted SARS-CoV-2 main protease and ACE2 protein.
据报道，它具有多种药用特性，传统上用于治疗病毒性损伤。本研究旨在使用AutoDock 4.2工具确定通过气相色谱-质谱联用（GC-MS）检测到的化合物与新型严重急性呼吸综合征冠状病毒2（SARS-CoV-2主要蛋白酶）蛋白及其宿主受体血管紧张素转换酶2（ACE2）蛋白的分子对接。药物相似性和分子对接分析表明，[具体物质]的14种化合物符合Lipinski的五规则，并且它们对SARS-CoV-2主要蛋白酶和ACE2蛋白表现出良好的抑制作用。此外，发现甘油2-亚麻酸酯化合物与这两种蛋白具有最强的结合亲和力。这些结果为GC-MS分析检测到的[具体物质]化合物与靶向的SARS-CoV-2主要蛋白酶和ACE2蛋白之间的分子抑制相互作用提供了有用的见解。
