In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

Samir Chtita; Romuald Tematio Fouedjou; Salah Belaidi; Loris Alvine Djoumbissie; Mebarka Ouassaf; Faizan Abul Qais; Mohamed Bakhouch; Mohammed Efendi; Tugba Taskin Tok; Mohammed Bouachrine; Tahar Lakhlifi

doi:10.1007/s11224-022-01939-7

In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment

Struct Chem. 2022;33(5):1799-1813. doi: 10.1007/s11224-022-01939-7. Epub 2022 Apr 29.

Authors

Affiliations

¹ Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Sidi Othman, Box 7955, Casablanca, Morocco.
² Research Unit of Environmental and Applied Chemistry, Department of Chemistry, Faculty of Science, University of Dschang, Box 67, Dschang, Cameroon.
³ Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra, Algeria.
⁴ Research Unit of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, University of Dschang, Box 67, Dschang, Cameroon.
⁵ Department of Agricultural Microbiology, Faculty of Agricultural Sciences, Aligarh Muslim University, Aligarh, UP-202002 India.
⁶ Laboratory of Bioorganic Chemistry, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University, 24000 El Jadida, Morocco.
⁷ Faculty of Sciences Dhar EL Mahraz, Engineering Laboratory of Organometallic and Molecular Materials and Environment, University Sidi Mohamed Ben Abdellah, Box 1796 (Atlas), 30000 Fez, Morocco.
⁸ Department of Chemistry, Faculty of Arts and Sciences, Gaziantep University, Gaziantep, Turkey.
⁹ Department of Bioinformatics and Computational Biology, Institute of Health Sciences, Gaziantep University, Gaziantep, Turkey.
¹⁰ High School of Technology of Khenifra, Sultane Slimane University, B.P. 591, Khenifra, Morocco.
¹¹ Molecular Chemistry and Natural Substances Laboratory, Department of Chemistry, Faculty of Sciences, University Moulay Ismail, Meknes, Morocco.

Abstract

In silico studies performed on the metabolites of four Cameroonian medicinal plants with a view to propose potential molecules to fight against COVID-19 were carried out. At first, molecular docking was performed for a set of 84 selected phytochemicals with SARS-CoV-2 main protease (PDB ID: 6lu7) protein. It was further followed by assessing the pharmacokinetics and pharmacological abilities of 15 compounds, which showed low binding energy values. As the screening criteria for their ADMET properties were performed, only two compounds have shown suitable pharmacological properties for human administration which were shortlisted. Furthermore, the stability of binding of these compounds was assessed by performing molecular dynamics (MD) simulations. Based on further analysis through molecular dynamics simulations and reactivity studies, it was concluded that only the Pycnanthuquinone C (17) and the Pycnanthuquinone A (18) extracted from the Pycnanthus angolensis could be considered as candidate inhibitors for targeted protein. Indeed, we expect that these compounds could show excellent in vitro and in vivo activity against SARS-CoV-2.

Supplementary information: The online version contains supplementary material available at 10.1007/s11224-022-01939-7.

Keywords: ADMET; Cameroonian medicinal plants; Molecular docking; Molecular dynamics; Pycnanthuquinone; Pycnanthus angolensis; SARS-CoV-2.