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