In Silico Approach for Designing Novel SARS-CoV-2 Inhibitors from Medicinal Plants

Document Type : Regular Article


1 Research Unit of Environmental and Applied Chemistry, Department of Chemistry, Faculty of Science, University of Dschang, Box 67, Dschang, Cameroon

2 Laboratory of Engineering, Systems, and Applications, National School of Applied Sciences, Sidi Mohamed Ben Abdellah-Fez University, BP Box 72, Fez, Morocco

3 Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, B.P 7955, Casablanca, Morocco

4 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Bahauddian Zakariya University, Multan 60800 Pakistan

5 Department of Physiological Sciences and Biochemistry, Faculty of Medicine and Biomedical Sciences of Garoua, University of Garoua, Garoua, Cameroon

6 Laboratory of Bioorganic Chemistry, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, P.O. Box 24, 24000 El Jadida, Morocco

7 Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra, Algeria



Medicinal plants belonging to Cameroon flora, could be a source for the discovery of potential inhibitors of SARS-CoV-2. These two proteins play a pivotal role in mediating viral replication and transcription, making them the attractive targets of drug designing against SARS-CoV-2. The aim of this in silico study is to evaluate the behavior of the isolated secondary metabolites from Cameroonian medicinal plant species towards SARS-CoV-2 Mpro and spike proteins. In the present study, six plant species are selected among the frequently used plants to treat COVID19 and related symptoms in Cameroon. To highlight the interactions of studied secondary metabolites with SARS-CoV-2 Mpro and spike proteins a molecular docking analysis is used. Among the 125 screened compounds, 35 showed high binding affinity against the two targeted proteins. Furthermore, molecular dynamics simulations were performed to support the docking results. Additional investigations, including physicochemical properties, pharmacokinetics and toxicological profile show that only 11 compounds bind tightly to Mpro and spike proteins and could be considered as promising drug candidates of SARS-CoV-2. The selected twelve compounds are evaluated for their acute and chronic toxicity, possible mutagenic, tumorigenic, irritant, and reproductive effectiveness.

Graphical Abstract

In Silico Approach for Designing Novel SARS-CoV-2 Inhibitors from Medicinal Plants