COMPARATIVE IN SILICO ANALYSIS OF THE ANTIVIRAL POTENTIAL OF ISOLATED COMPOUNDS AND GC-MS EXTRACTS OF ARTEMISIAANNUA AGAINST 5RMM PROTEIN OF SARS-CoV-2
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Abstract
SARS-CoV-2, an RNA virus from the Coronaviridae family, remains a global threat due to its rapid variant evolution and immune evasion. Artemisia annua is used traditionally to treat malaria and has documented antiviral activity. This study assesses the inhibitory potential of A. annua extracts against the SARS-CoV-2 helicase 5RMM responsible for viral replication using computational and biochemical methods. Phytoconstituents present in this plant were obtained from literature sources as well as GC-MS analysis. Their 3D structures were obtained from PubChem; the protein helicase (5RMM) was retrieved from the Protein Data Bank (PDB) and processed using Biovia Discovery Studio 2025. Molecular docking was performed using PyRx. Post-docking analysis was done using Biovia Discovery Studio 2025, and ADMET profiling was conducted using the Swiss ADME web server and Pro-Tox 3.0 virtual lab. Eighteen (18) phytoconstituents from the isolated compounds showed low ΔG energy ˂-7 kcal/mol. Others have ΔG energy <-6.5 kcal/mol. Post-docking analysis and ADMET profiling of the ligands showed that Quercimeritrin and Rhamnetin were identified as putative drug molecules based on their high binding affinity and hydrogen-bond interactions with the target protein's active-site amino acid residues. deoxyartemisinin from the n-Hexane extract and 3H- Cyclodeca[b]furan-2-one,4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a- octahydro- from the dichloromethane extract were also highlighted for their high binding affinity scores. Isolated compounds, especially flavonols from Artemisia annua, demonstrate notable in- silico antiviral activity against SARS-CoV-2. Findings suggest the therapeutic potential of these compounds. Further investigation is required to confirm the compounds’ efficacy, elucidate their molecular mechanisms of action, and assess their safety across diverse biological systems
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