Chromatographic fractionation of the methanolic extract of Asteriscus hierochunticus whole plant led to the identification of a new humulene glucoside (1). The chemical structure of the isolated compound was elucidated by IR, 1D, 2D NMR, and HRESIMS data analysis to be (-)-(2Z,6E,9E)8α-hydroxy-2,6,9-humulatrien-1(12)-olide. In this study, we report the in silico binding affinities of 1 against four different SARS-CoV-2 proteins (COVID-19 main protease (PDB ID: 6lu7), nonstructural protein (PDB ID: 6W4H), RNA-dependent RNA polymerase (PDB ID: 7BV2), and SARS-CoV-2 helicase (PDB ID: 5RMM)). The isolated compound showed excellent binding affinity values (ΔG) of −21.65, −20.05, −28.93, and −21.73 kcal/mol, respectively, against the target proteins compared to the cocrystallized ligands that exhibited ΔG values of −23.75, −17.65, −23.57, and −15.30 kcal/mol, respectively. Further in silico investigations of the isolated compound (1) for its ADMET and toxicity profiles revealed excellent drug likeliness. On the other hand, the results obtained from in vitro antitrypanosomal, antileishmanial, and antimalarial activities of (1) were not promising.

中文翻译：

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对来自 Asteriscus hierochunticus 的新型葎草烯葡萄糖苷抗 SARS-CoV-2 的抗病毒潜力的全面计算机筛选

Asteriscus hierochunticus全株甲醇提取物的色谱分离鉴定出一种新的葎草烯葡萄糖苷 ( 1 )。经IR、1D、2D NMR和HRESIMS数据分析，分离出的化合物的化学结构为(-)-(2 Z ,6 E ,9 E )8 α-羟基-2,6,9-humulatrien- 1(12)-内酯。在这项研究中，我们报道了在硅片的结合亲和力1针对四种不同的 SARS-CoV-2 蛋白（COVID-19 主蛋白酶（PDB ID：6lu7）、非结构蛋白（PDB ID：6W4H）、RNA 依赖性 RNA 聚合酶（PDB ID：7BV2）和 SARS-CoV-2 解旋酶（PDB ID：5RMM））。与表现出-23.75、-17.65的ΔG值的共结晶配体相比，分离的化合物对靶蛋白分别显示出-21.65、-20.05、-28.93和-21.73 kcal/mol的优异结合亲和力值(ΔG)，分别为 -23.57 和 -15.30 kcal/mol。对分离的化合物 ( 1 ) 的 ADMET 和毒性特征的进一步计算机研究揭示了极好的药物可能性。另一方面，从体外抗锥虫、抗利什曼原虫和抗疟活性获得的结果（1) 并不乐观。