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

被引：5

作者：

Abdelkarem, Fahd M. ^{[1
]}

Nafady, Alaa M. ^{[1
]}

Allam, Ahmed E. ^{[1
]}

Mostafa, Mahmoud A. H. ^{[1
,2
]}

Al Haidari, Rwaida A. ^{[2
]}

Hassan, Heba Ali ^{[3
]}

Zaki, Magdi E. A. ^{[4
]}

Assaf, Hamdy K. ^{[1
]}

Kamel, Mohamed R. ^{[1
]}

Zidan, Sabry A. H. ^{[1
]}

Sayed, Ahmed M. ^{[5
]}

Shimizu, Kuniyoshi ^{[6
]}

机构：

[1] Al Azhar Univ, Dept Pharmacognosy, Fac Pharm, Assiut 71524, Egypt

[2] Taibah Univ, Dept Pharmacognosy & Pharmaceut Chem, Coll Pharm, Al Madinah Al Munawarah 41477, Saudi Arabia

[3] Sohag Univ, Dept Pharmacognosy, Fac Pharm, Sohag 82524, Egypt

[4] Imam Mohammad Ibn Saud Islam Univ IMSIU, Dept Chem, Fac Sci, Riyadh 11623, Saudi Arabia

[5] Nahda Univ, Dept Pharmacognosy, Fac Pharm, Bani Suwayf 62513, Egypt

[6] Kyushu Univ, Grad Sch Bioresource & Bioenvironmental Sci, Dept Agro Environm Sci, Fukuoka 8190395, Japan

来源：

MOLECULES | 2022年 / 27卷 / 21期

关键词：

sterol; virus; sesquiterpene; soft coral; in silico; molecular dynamic simulation; docking; SEA SOFT CORAL; POLYHYDROXYLATED STEROLS; SESQUITERPENES; TERPENES; BINDING;

D O I：

10.3390/molecules27217369

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 M-pro. 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 3 beta,5 alpha,6 beta-trihydroxy steroids with different nuclei against SARS-CoV-2, including newly widespread variants.

引用

页数：14

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