Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study

Pius T Mpiana; Koto-Te-Nyiwa Ngbolua; Damien S T Tshibangu; Jason T Kilembe; Benjamin Z Gbolo; Domaine T Mwanangombo; Clement L Inkoto; Emmanuel M Lengbiye; Clement M Mbadiko; Aristote Matondo; Gedeon N Bongo; Dorothée D Tshilanda

doi:10.1016/j.cplett.2020.137751

Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study

Chem Phys Lett. 2020 Sep:754:137751. doi: 10.1016/j.cplett.2020.137751. Epub 2020 Jun 30.

Affiliations

¹ Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
² Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
³ Department of Basic Sciences, Faculty of Medicine, University of Gbado-Lite, P.O Box 111, Gbado-Lite, Congo.

Abstract

SARS-CoV-2 is the pathogen agent of the new corona virus disease that appeared at the end of 2019 in China. There is, currently, no effective treatment against COVID-19. We report in this study a molecular docking study of ten Aloe vera molecules with the main protease (3CLpro) responsible for the replication of coronaviruses. The outcome of their molecular simulation and ADMET properties reveal three potential inhibitors of the enzyme (ligands 6, 1 and 8) with a clear preference of ligand 6 that has the highest binding energy (-7.9 kcal/mol) and fully obeys the Lipinski's rule of five.

Keywords: ADMET properties; Aloe vera; Antiviral activity; COVID-19; Molecular docking; SARS-CoV-2.