Abstract

The present pandemic disease COVID-19 demands an urgent need for more efficient antiviral drugs against SARS-CoV-2. 22-Hydroxyhopane is a bioactive triterpenoid compound with antibacterial activity, present in the leaves of Adiantum latifolium. In this study, molecular docking method revealed strong binding affinity of the compound for ten proteins essential for SARS-CoV-2 multiplication in host cells, including seven nonstructural proteins, two structural proteins and one receptor protein, with a binding energy of −7.61 to −9.82 kcal/mol and inhibition constant <1 μM. MDS and MM-PBSA analysis of the best ranked complex further confirmed the results. The targets selected include six enzymes, RNA binding protein, spike protein, membrane protein and ACE2 receptor of SARS-CoV-2. It is the first report of a natural compound from A. latifolium having multitargeted activity against SARS-CoV-2. We conclude that 22-hydroxyhopane may be used as a best source for the development of novel therapeutic drugs for COVID-19, but requires further evaluations.

摘要

当前的流行病 COVID-19 迫切需要针对 SARS-CoV-2 的更有效的抗病毒药物。22-羟基藿烷是一种具有抗菌活性的生物活性三萜类化合物，存在于阔叶铁线莲的叶子中. 在这项研究中，分子对接方法显示该化合物对宿主细胞中 SARS-CoV-2 增殖所必需的 10 种蛋白质具有很强的结合亲和力，包括 7 种非结构蛋白、2 种结构蛋白和 1 种受体蛋白，结合能为 -7.61 到-9.82 kcal/mol 和抑制常数 <1 μM。MDS 和 MM-PBSA 对排序最好的复合物的分析进一步证实了结果。选择的靶点包括SARS-CoV-2的RNA结合蛋白、刺突蛋白、膜蛋白和ACE2受体六种酶。这是第一次报道来自阔叶树的天然化合物对SARS-CoV-2 具有多靶点活性。我们得出结论，22-羟基藿烷可用作开发 COVID-19 新型治疗药物的最佳来源，但需要进一步评估。