In silico Studie Reveal Potential Antiviral Activity of Amentoflavone from Juniperus oxycedrus subsp. Oxycedrus for the Treatment of COVID-19 Infection
Chaouche Tarik Mohammed *1, CHERRAK Sabri Ahmed 2, Haddouchi Farah 1.
(1) Natural Products Laboratory, Department of Biology, Aboubekr Belkaïd University, Algeria
(2) Laboratory of Physiology, Pathophysiology and Biochemistry of Nutrition, Department of Biology, Aboubekr Belkaïd University, Algeria
Citation: Mohammed CT, Ahmed CS, Farah H (2021) In silico Studie Reveal Potential Antiviral Activity of Amentoflavone from Juniperus oxycedrus subsp. Oxycedrus for the Treatment of COVID-19 Infection. SciTech Central COVID-19
Received: February 25, 2021 Accepted: March 11, 2021 Published: March 11, 2021
Background and Aims: Phenolic compounds are bioactive molecules exhibiting a lot of scientific attention due to their multiple biological activities, especially the antiviral activity, which makes them interesting to investigate molecules to test as inhibitors of the SARS-CoV-2 virus life cycle. In this perspective, testing natural products as inhibitors of the nsp13 helicase is a good approach. HPLC-DAD-ESI-MSn analysis of needle methanolic extract of Juniperus oxycedrus subsp. Oxycedrus led to the identification of 27 molecules, among them biflavones (Amentoflavone). Methods: Amentoflavone structure was downloaded from PubChem and Nsp13 (6ZSL) was from the Protein Data Bank site. Molecular docking study was performed using AutoDock Vina. Results: Amentoflavone showed a high binding affinity (-9,7 kcal/mol). Molecular dynamics simulation were further performed with GROMACS to evaluate the dynamic behavior and stability of protein-ligand contact. Conclusion: In silico studies showed that Amentoflavone may be a good inhibitor for SARS-CoV2 Nsp13 and could be further investigated by in vitro and in vivo experiments for further validation and is therefore a potential drug to limit the spread of Coronavirus.
Keywords: SARS-CoV2, Nsp13, Molecular docking, Amentoflavone, Molecular dynamics