TY - JOUR
T1 - A Comprehensive In Silico Study of New Metabolites from Heteroxenia fuscescens with SARS-CoV-2 Inhibitory Activity
AU - Abdelkarem, Fahd M.
AU - Nafady, Alaa M.
AU - Allam, Ahmed E.
AU - Mostafa, Mahmoud A.H.
AU - Al Haidari, Rwaida A.
AU - Hassan, Heba Ali
AU - Zaki, Magdi E.A.
AU - Assaf, Hamdy K.
AU - Kamel, Mohamed R.
AU - Zidan, Sabry A.H.
AU - Sayed, Ahmed M.
AU - Shimizu, Kuniyoshi
N1 - Funding Information:
We would like to thank the Research and Education Support Center of the Faculty of Agriculture, Kyushu University, for the supporting facilities for NMR and mass analysis. Additionally, we thank the Deanship of Scientific Research, Imam Mohammad Ibn Saud Islamic University (IMSIU), Saudi Arabia, for supporting this work.
Publisher Copyright:
© 2022 by the authors.
PY - 2022/11
Y1 - 2022/11
N2 - 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.
AB - 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.
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U2 - 10.3390/molecules27217369
DO - 10.3390/molecules27217369
M3 - Article
C2 - 36364194
AN - SCOPUS:85141550668
SN - 1420-3049
VL - 27
JO - Molecules
JF - Molecules
IS - 21
M1 - 7369
ER -