Computational Investigations to Identify Potent Natural Flavonoid Inhibitors of the Nonstructural Protein (NSP) 16/10 Complex Against Coronavirus
Silambarasan Tamil Selvan, Gurupavan Kumar Ganta
Cureus, doi:10.7759/cureus.68098
Introduction: Globally, the viral pandemic has spread rapidly, resulting in widespread infections. The coronavirus family (CoVs) is one of the various viral families capable of infecting mammals, causing diseases related to the gastrointestinal, neurological, and respiratory systems. Flavonoid compounds have been identified as potentially effective antiviral agents, specifically targeting the virus's nonstructural protein (NSP) 16/10. Flavonoids have also been shown to inhibit virus replication and viral attachment to host cells, making them a promising candidate for antiviral treatment. Further research is needed to understand the full potential of flavonoids as antiviral agents. Methodology: This study investigated natural compounds derived from medicinal plants using in silico screening. In addition to assessing drug-likeness, pharmacokinetics, docking, molecular dynamics simulation, bioavailability assessment, and exploration of molecular targets, the screening process entailed analyses of molecular targets and bioavailability. The molecular properties and potential antiviral efficacy of these phytochemical candidates were determined by analyzing them as drug candidates. The results of the study showed that these compounds had potential antiviral activity and could be developed as therapeutic agents. Furthermore, the study showed that the compounds had good bioavailability, suggesting that they are suitable for use as therapeutic agents. Result: An in silico method was used to identify flavonoid compounds for potent antiviral drug molecules against the coronavirus protein complex NSP16/10 protein. The NSP16/10 complex protein binding energy values were -6.14 for isoquercetin, -6.902 for narirutin, -6.052 for myricetin, -7.10 for hesperidin, -4.392 for silibinin, -3.997 for baicalein, -3.712 for taxifolin, and -3.321 for petunidin. Molecular dynamics simulations showed that isoquercetin, hesperidin, and narirutin flavonoids interacted with the COVID-19 virus protein complex NSP16/10 protease up to 100 nanoseconds.
Additional Information Author Contributions All authors have reviewed the final version to be published and agreed to be accountable for all aspects of the work.
Concept and design: Silambarasan Tamil Selvan, Gurupavan Kumar Ganta Acquisition, analysis, or interpretation of data: Silambarasan Tamil Selvan, Gurupavan Kumar Ganta
Drafting of the manuscript: Silambarasan Tamil Selvan, Gurupavan Kumar Ganta Critical review of the manuscript for important intellectual content: Silambarasan Tamil Selvan, Gurupavan Kumar Ganta Supervision: Silambarasan Tamil Selvan
Disclosures Human subjects: All authors have confirmed that this study did not involve human participants or tissue. Animal subjects: All authors have confirmed that this study did not involve animal subjects or tissue.
Conflicts of interest: In compliance with the ICMJE uniform disclosure form, all authors declare the following: Payment/services info: All authors have declared that no financial support was received from any organization for the submitted work. Financial relationships: All authors have declared that they have no financial relationships at present or within the previous three years with any organizations that might have an interest in the submitted work. Other relationships: All authors have declared that there are no other relationships or activities that could appear to have influenced the submitted work.
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