Abdelhafez Omnia Hesham, Fahim John Refaat, Mustafa Muhamad, AboulMagd Asmaa M, Desoukey Samar Yehia, Hayallah Alaa M, Kamel Mohamed Salah, Abdelmohsen Usama Ramadan
Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia, Egypt.
Department of Pharmacognosy, Faculty of Pharmacy, Minia University, Minia, Egypt.
Nat Prod Res. 2022 Jun;36(11):2893-2896. doi: 10.1080/14786419.2021.1925892. Epub 2021 May 23.
The ongoing spread of SARS-CoV-2 has created a growing need to develop effective antiviral treatments; therefore, this work was undertaken to delve into the natural metabolites of the Red Sea soft coral sp. (family Nephtheidae) as a source of potential anti-COVID-19 agents. Overall, a total of 14 structurally diverse minor constituents were isolated and identified from the petroleum ether fraction of sp. The characterised compounds were screened and compared for their inhibitory potential against SARS-CoV-2 main protease (M) using Autodock Vina and MOE software. Interestingly, most compounds were able to bind effectively to the active site of M, of which nephthoside monoacetate 1; an acylated tetraprenyltoluquinol glycoside, exhibited the highest binding capacity in both software with comparable interaction energies to the ligand N3 and moderately acceptable drug-likeness properties, which drew attention to the relevance of marine-derived metabolites from sp., particularly compound 1, to develop potential SARS-CoV-2 protease inhibitors.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的持续传播使得开发有效的抗病毒治疗方法的需求日益增长；因此，开展这项工作以深入研究红海软珊瑚物种（软珊瑚科）的天然代谢产物，作为潜在抗新冠病毒药物的来源。总体而言，从该物种的石油醚馏分中总共分离并鉴定出14种结构多样的次要成分。使用Autodock Vina和MOE软件对所鉴定的化合物针对SARS-CoV-2主要蛋白酶（M）的抑制潜力进行了筛选和比较。有趣的是，大多数化合物能够有效地结合到M的活性位点，其中单乙酸软珊瑚苷1（一种酰化的四异戊烯基甲苯醌糖苷）在两种软件中均表现出最高的结合能力，其与配体N3的相互作用能相当，且具有适度可接受的类药性质，这凸显了来自该物种的海洋源代谢产物，特别是化合物1，对于开发潜在的SARS-CoV-2蛋白酶抑制剂的相关性。
