In Silico Investigation of the SARS CoV2 Protease with Thymoquinone, the Major Constituent of Nigella Sativa

Introduction: The COVID-19 caused by a new type of coronavirus has emerged from China and led to thousands of deaths globally. Despite many groups engaged in studying the newly emerged virus and searching for the treatment, the understanding of the SARS-CoV2 target ligand interactions represents a key challenge. Several studies are being conducted to identify potential treatment. Alternatively, the results of numerous studies have shown that protease inhibitors can be a genuine leader in research. The antiviral activity and beneficial effect against respiratory disorders of thymoquinone have been largely demonstrated. Aim: The aim of this study is to evaluate in silico the inhibition of the replication of SARS CoV2 by thymoquinone. Methods: This is a molecular simulation study using SARS CoV2 protease and thymoquinone structures provided by Protein Data Bank. Results: The preliminary results have shown that thymoquinone may have inhibitory activities against SARS CoV2 protease. Conclusion: Furthermore, given the demonstrated results of thymoquinone, we can conclude that it may be considered as an effective or adjuvant treatment for SARS CoV2 infection.