Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease
Tunga Kuhana A., Jason Thambwe Kilembe, Aristote P. Matondo, Khamis M. Yussuf, Lauraine Nininahazwe, Fils K. Nkatu, Milka Tshingamb, Emmanuel K. Vangu, Junior T. Kindala, Shetonde O. Mihigo, Sungula J. Kayembe, Yves S. Kafuti, Agboyibor Clement, Kalulu Muzele Taba · SDRP Journal of Computational Chemistry & Molecular Modelling · 2021
Year 2020 has been highly affected by the COVID-19 outbreak. The urgent need for a potent and effective drug for the treatment of this malignancy put pressure on researchers and scientists worldwide to develop a potential drug or a vaccine to resist SARS-CoV-2 virus. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results revealed four potential inhibitors (ligands 18, 21, 23 and 24) with 12.26 kcal/mol being the highest binding energy. Additionally, in silico drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties for the four ligands showed a good predicted therapeutic profile of druggability, and fully obey the Lipinski's rule of five as well.