Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh.
Harmacy Discipline, Life Science School, Khulna University, Khulna, 9280, Bangladesh.
Chin J Integr Med. 2022 Mar;28(3):249-256. doi: 10.1007/s11655-021-3504-5. Epub 2021 Dec 15.
To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses.
In this study, we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2. Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease (3CL), papain-like protease (PL), RNA-dependent RNA polymerase (RdRp), non-structural protein (nsp), human angiotensin converting enzyme 2 receptor (hACE2R), spike glycoprotein (S protein), abelson murine leukemia viral oncogene homolog 1 (ABL1), calcineurin-nuclear factor of activated T-cells (NFAT) and transmembrane protease serine 2.
Among the screened compounds, amentoflavone showed the best binding affinity with the 3CL, RdRp, nsp13, nsp15, hACE2R. ABL1 and calcineurin-NFAT; berbamine with hACE2R and ABL1; cepharanthine with nsp10, nsp14, nsp16, S protein and ABL1; glucogallin with nsp15; and papyriflavonol A with PL protein. Other good interacting compounds were juglanin, betulinic acid, betulonic acid, broussooflavan A, tomentin A, B and E, 7-methoxycryptopleurine, aloe emodin, quercetin, tanshinone I, tylophorine and furruginol, which also showed excellent binding affinity towards a number of target proteins. Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study.
Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.
通过研究人类冠状病毒的结构和非结构蛋白，探索潜在的抗严重急性呼吸综合征冠状病毒（SARS-CoV-2）的天然产物。
在本研究中，我们针对 25 种可能对抗 SARS-CoV-2 的天然化合物进行了计算机筛选。使用针对 3-糜蛋白酶样蛋白酶（3CL）、木瓜蛋白酶样蛋白酶（PL）、RNA 依赖性 RNA 聚合酶（RdRp）、非结构蛋白（nsp）、人血管紧张素转换酶 2 受体（hACE2R）、刺突糖蛋白（S 蛋白）、abl 原癌基因同源物 1（ABL1）、钙调神经磷酸酶-活化 T 细胞核因子（NFAT）和跨膜丝氨酸蛋白酶 2 的化合物进行了分子对接研究。
在所筛选的化合物中，穗花杉双黄酮与 3CL、RdRp、nsp13、nsp15、hACE2R、ABL1 和钙调神经磷酸酶-NFAT 具有最佳的结合亲和力；小檗胺与 hACE2R 和 ABL1 具有最佳的结合亲和力；蛇菰宁与 nsp10、nsp14、nsp16、S 蛋白和 ABL1 具有最佳的结合亲和力；芦丁与 nsp15 具有最佳的结合亲和力；以及黄瑞香素 A 与 PL 蛋白具有最佳的结合亲和力。其他具有良好相互作用的化合物还有 Juglanin、桦木酸、羽扇豆酸、黄瑞香素 A、B 和 E、7-甲氧基隐丹参酮、芦荟大黄素、槲皮素、丹参酮 I、盐酸千里光碱和 furruginol，它们也与许多靶蛋白表现出良好的结合亲和力。这些化合物中的大多数对靶蛋白的结合亲和力优于本研究中使用的标准药物。
天然产物或其衍生物可能是对抗 SARS-CoV-2 的潜在靶点之一。
