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Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study.
Mpiana, Pius T; Ngbolua, Koto-Te-Nyiwa; Tshibangu, Damien S T; Kilembe, Jason T; Gbolo, Benjamin Z; Mwanangombo, Domaine T; Inkoto, Clement L; Lengbiye, Emmanuel M; Mbadiko, Clement M; Matondo, Aristote; Bongo, Gedeon N; Tshilanda, Dorothée D.
  • Mpiana PT; Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Ngbolua KT; Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Tshibangu DST; Department of Basic Sciences, Faculty of Medicine, University of Gbado-Lite, P.O Box 111, Gbado-Lite, Congo.
  • Kilembe JT; Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Gbolo BZ; Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Mwanangombo DT; Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Inkoto CL; Department of Basic Sciences, Faculty of Medicine, University of Gbado-Lite, P.O Box 111, Gbado-Lite, Congo.
  • Lengbiye EM; Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Mbadiko CM; Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Matondo A; Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Bongo GN; Department of Biology, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
  • Tshilanda DD; Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo.
Chem Phys Lett ; 754: 137751, 2020 Sep.
Article in English | MEDLINE | ID: covidwho-625136
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.
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Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Language: English Journal: Chem Phys Lett Year: 2020 Document Type: Article Affiliation country: J.cplett.2020.137751

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Language: English Journal: Chem Phys Lett Year: 2020 Document Type: Article Affiliation country: J.cplett.2020.137751