A Comprehensive In Silico Study of New Metabolites from Heteroxenia fuscescens with SARS-CoV-2 Inhibitory Activity

Fahd M. Abdelkarem, Alaa M. Nafady, Ahmed E. Allam, Mahmoud A.H. Mostafa, Rwaida A. Al Haidari, Heba Ali Hassan, Magdi E.A. Zaki, Hamdy K. Assaf, Mohamed R. Kamel, Sabry A.H. Zidan, Ahmed M. Sayed, Kuniyoshi Shimizu

研究成果: ジャーナルへの寄稿学術誌査読

1 被引用数 (Scopus)

抄録

Chemical investigation of the total extract of the Egyptian soft coral Heteroxenia fuscescens, led to the isolation of eight compounds, including two new metabolites, sesquiterpene fusceterpene A (1) and a sterol fuscesterol A (4), along with six known compounds. The structures of 1–8 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 Mpro. 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 H. fuscescens metabolites with 3β,5α,6β-trihydroxy steroids with different nuclei against SARS-CoV-2, including newly widespread variants.

本文言語英語
論文番号7369
ジャーナルMolecules
27
21
DOI
出版ステータス出版済み - 11月 2022

!!!All Science Journal Classification (ASJC) codes

  • 分析化学
  • 化学(その他)
  • 分子医療
  • 薬科学
  • 創薬
  • 物理化学および理論化学
  • 有機化学

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