Mohamed Tarik A, Elshamy Abdelsamed I, Ibrahim Mahmoud A A, Zellagui Ammar, Moustafa Mahmoud F, Abdelrahman Alaa H M, Ohta Shinji, Pare Paul W, Hegazy Mohamed-Elamir F
Chemistry of Medicinal Plants Department, National Research Centre 33 El-Bohouth St., Dokki Giza 12622 Egypt
Chemistry of Natural Compounds Department, National Research Centre 33 El Bohouth St., Dokki Giza 12622 Egypt.
RSC Adv. 2020 Sep 18;10(57):34541-34548. doi: 10.1039/d0ra06901a. eCollection 2020 Sep 16.
Two sesquiterpenes, 8α-anisate-dauc-4-ene-3,9-dione (webiol anisate) (1) and 10α-acetoxy-6α-benzoate-jaeschkeanadiol (2) as well as, ten known analogues (3-10), and two sesquiterpene coumarins (11-12) were isolated from an organic root extract of (Fam. Apiaceae). Chemical structures were elucidated based on IR, 1D- and 2D-NMR and HRMS, spectroscopic analyses. With molecular overlap observed between two protease inhibitors that are being examined as anti-COVID-19 drugs, and sesquiterpenes isolated here, metabolite molecular docking calculations were made using the main protease (M), which is required for viral multiplication as well as RNA-dependent RNA polymerase (RdRp). binding-inhibition analysis predicted that select sesquiterpenes can bind to these enzymes required for viral replication. Structures of the isolated constituents were also consistent with the chemo-systematic grouping of secondary metabolites with other species.
从（伞形科）的一种植物的有机根提取物中分离出两种倍半萜，8α - 茴香酸 - 胡萝卜 - 4 - 烯 - 3,9 - 二酮（韦伯醇茴香酸酯）（1）和10α - 乙酰氧基 - 6α - 苯甲酸酯 - 杰氏二醇（2），以及十种已知类似物（3 - 10）和两种倍半萜香豆素（11 - 12）。基于红外光谱、一维和二维核磁共振光谱以及高分辨质谱等光谱分析阐明了化学结构。鉴于正在作为抗COVID - 19药物进行研究的两种蛋白酶抑制剂与在此分离出的倍半萜之间观察到分子重叠，使用病毒繁殖所需的主要蛋白酶（M）以及RNA依赖性RNA聚合酶（RdRp）进行了代谢物分子对接计算。结合抑制分析预测，某些倍半萜可以与病毒复制所需的这些酶结合。分离出的成分的结构也与该植物与其他物种的次生代谢物的化学系统分组一致。
