Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

Abstract

The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical conditions (diabetes, heart disease…), may be more vulnerable and become seriously ill. This is why research into drugs to treat this infection remains essential in several research laboratories. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medicine, the effectiveness of which derives from medicinal plants. The objective of this study is to determine if the components of natural origin have an anti-viral effect and which can prevent humans from infection by this coronavirus using the most reliable method is molecular docking, which used to find the interaction between studied molecules and the protein, in our case we based on the inhibitor of Coronavirus (nCoV-2019) main protease. The results of molecular docking showed that among 67 molecules of natural origin, three molecules (Crocin, Digitoxigenin, and β-Eudesmol) are proposed as inhibitors against the coronavirus based on the energy types of interaction between these molecules and studied protein.

Communicated by Ramaswamy H. Sarma

Highlights

• Determine natural compounds that can have an anti-viral effect and which can prevent humans from infection by this coronavirus;

• Molecular docking to find interaction between the molecules studied and the receptor of COVID-19;

• The synthesis of these molecules and the evaluation of their in vitro activity against SARS-Cov-2 could be interesting.

Keywords:

• Molecular docking
• CoV-2019
• natural herbal
• crocin
• digitoxigenin
• β-eudesmol

Acknowledgements

We are grateful to the “Association Marocaine des Chimistes Théoriciens” (AMCT) for its pertinent help concerning the programs.

Disclosure statement

The authors declare that they have no competing interests.

Table 1. Chemical Composition and Percentages of several plants.