Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University, Assiut 71524, Egypt.
Department of Pharmacognosy and Pharmaceutical Chemistry, College of Pharmacy, Taibah University, Al Madinah Al Munawarah 41477, Saudi Arabia.
Molecules. 2022 Oct 29;27(21):7369. doi: 10.3390/molecules27217369.
Chemical investigation of the total extract of the Egyptian soft coral , led to the isolation of eight compounds, including two new metabolites, sesquiterpene fusceterpene A () and a sterol fuscesterol A (), along with six known compounds. The structures of - were elucidated via intensive studies of their 1D, 2D-NMR, and HR-MS analyses, as well as a comparison of their spectral data with those mentioned in the literature. Subsequent comprehensive in-silico-based investigations against almost all viral proteins, including those of the new variants, e.g., Omicron, revealed the most probable target for these isolated compounds, which was found to be M. Additionally, the dynamic modes of interaction of the putatively active compounds were highlighted, depending on 50-ns-long MDS. In conclusion, the structural information provided in the current investigation highlights the antiviral potential of metabolites with 3,5,6-trihydroxy steroids with different nuclei against SARS-CoV-2, including newly widespread variants.
对埃及软珊瑚总提取物的化学研究，分离得到了 8 种化合物，包括两种新的代谢产物，倍半萜 fusceterpene A () 和甾醇 fuscesterol A ()，以及 6 种已知化合物。通过对 1D、2D-NMR 和 HR-MS 分析以及与文献中提到的光谱数据的比较，对 - 的结构进行了深入研究。随后，针对几乎所有病毒蛋白（包括新型变体，例如奥密克戎）的全面基于计算机的综合研究，揭示了这些分离化合物最可能的靶标，即 M。此外，根据 50-ns 长 MDS 强调了推定活性化合物的动态相互作用模式。总之，当前研究中提供的结构信息突出了具有不同核的 3、5、6-三羟基甾体代谢物对 SARS-CoV-2 的抗病毒潜力，包括新广泛传播的变体。
