A Comprehensive In Silico Study of New Metabolites from Heteroxenia fuscescens with SARS-CoV-2 Inhibitory Activity.
Fahd M AbdelkaremAlaa M NafadyAhmed E AllamMahmoud A H MostafaRwaida A Al HaidariHeba Ali HassanMagdi E A ZakiHamdy K AssafMohamed R KamelSabry A H ZidanAhmed M SayedKuniyoshi ShimizuPublished in: Molecules (Basel, Switzerland) (2022)
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 β ,5 α ,6 β -trihydroxy steroids with different nuclei against SARS-CoV-2, including newly widespread variants.
Keyphrases
- sars cov
- ms ms
- respiratory syndrome coronavirus
- systematic review
- copy number
- magnetic resonance
- multiple sclerosis
- anti inflammatory
- single cell
- risk assessment
- gene expression
- human health
- magnetic resonance imaging
- climate change
- health information
- dengue virus
- social media
- coronavirus disease
- molecular dynamics simulations
- data analysis