通过液相色谱-质谱联用（LC-MS）分析从八个物种和品种中鉴定严重急性呼吸综合征冠状病毒2（SARS-CoV-2）刺突（S）蛋白-血管紧张素转换酶2（ACE2）复合物抑制剂。
identification of SARS-CoV-2 spike (S) protein-ACE2 complex inhibitors from eight species and cultivars analyzed by LC-MS.
作者信息
El Hawary Seham S, Khattab Amira R, Marzouk Hanan S, El Senousy Amira S, Alex Mariam G A, Aly Omar M, Teleb Mohamed, Abdelmohsen Usama Ramadan
机构信息
Pharmacognosy Department, Faculty of Pharmacy, Cairo University Egypt.
Pharmacognosy Department, College of Pharmacy, Arab Academy for Science, Technology and Maritime Transport Alexandria 1029 Egypt
出版信息
RSC Adv. 2020 Nov 26;10(70):43103-43108. doi: 10.1039/d0ra08997d. eCollection 2020 Nov 23.
Coronavirus (CoV) is a positive RNA genome virus causing a global panic nowadays. is a medicinally-valuable genus in the Bignoniaceae family, with some of its species exhibiting anti-HIV activity. This encouraged us to conduct an exploration of some phytocompounds in species cultivated in Egypt, namely and its four varieties yellow, harmony, pink and red, Loisel., L., and one hybrid × W. Watson. LC/MS-based metabolite profiling of the studied plants resulted in the dereplication of 12 compounds (1-12) belonging to different phytochemical classes alkaloids, iridoids, flavonoids and fatty acid esters. The inhibitory action of these compounds against SARS-CoV-2 spike protein C-terminal domain in complex with human ACE2 was assessed molecular docking. Succinic acid decyl-3-oxobut-2-yl ester (10), a fatty acid ester, possessed the best binding affinity (-6.77 kcal mol), as compared to hesperidin (13) (-7.10 kcal mol).
冠状病毒（CoV）是一种正链RNA基因组病毒，如今正在全球引发恐慌。[植物名称]是紫葳科中有药用价值的一个属，其一些物种具有抗HIV活性。这促使我们对在埃及种植的该属植物中的一些植物化合物进行探索，即[植物名称]及其四个变种——黄色、和谐、粉色和红色[植物名称]，[植物名称]，[植物名称]，以及一个杂交种[杂交种植物名称]×W. 沃森。基于液相色谱/质谱联用（LC/MS）的所研究[植物名称]植物的代谢物谱分析导致了12种属于不同植物化学类别的化合物（1 - 12）的去重复鉴定，这些类别包括生物碱、环烯醚萜、黄酮类化合物和脂肪酸酯。通过分子对接评估了这些化合物对与人类血管紧张素转换酶2（ACE2）复合的严重急性呼吸综合征冠状病毒2（SARS-CoV-2）刺突蛋白C末端结构域的抑制作用。与橙皮苷（-7.10千卡/摩尔）相比，脂肪酸酯癸基-3-氧代丁-2-基琥珀酸酯（10）具有最佳的结合亲和力（-6.77千卡/摩尔）。
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