In Silico Screening of Breadfruit (Artocarpus altilis) Prenylated Flavonoids Identify Potential SARS-CoV Inhibitors
نویسندگان
چکیده
Coronavirus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a global health threat. Traditional herbals and dietary plants with medicinal values have long antiviral history and, thus, are extensively studied in COVID-19 therapeutics development. Breadfruit (Artocarpus altilis) food crop rich nutrient composition. This study screened selected breadfruit prenylated flavonoids for their potential inhibitory activities against the SARS-CoV family receptors using molecular docking dynamics (MD) simulation. The A. altilis were as target ligands (artocarpin, artoindonesianin V, artonin M, cudraflavone A cycloartobiloxanthone) targets from designated receptors. Molecular was applied Lamarckian Genetic algorithm to measure receptor-ligand orientation AutoDock Vina software. structural interactions of complexes visualised Biovia Discovery Studio 4.5. Under all possible combinations, complexes’ minimum binding affinities (MBA) ranged -5.5 -9.1 kcal/mol held hydrophobic interactions, hydrogen bonds electrostatic attractions. Receptor-ligand least MBA (<-6.0 kcal/mol) along strong validated MD simulation GROMACS 5RE4-artocarpin 5RE4-artoindonesianin V showed highest at MBA=-6.6 -6.4 kcal/mol, respectively. trajectory analysis fairly stable throughout 50 ns run. findings conclude that artocarpin good receptor inhibitors.
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ژورنال
عنوان ژورنال: pertanika journal of science and technology
سال: 2023
ISSN: ['0128-7680', '2231-8526']
DOI: https://doi.org/10.47836/pjst.31.5.01