Author: 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.
Title: Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study Cord-id: gaik61xm Document date: 2020_6_30
ID: gaik61xm
Snippet: 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 tha
Document: 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.
Search related documents:
Co phrase search for related documents- active site and acute respiratory: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72
- active site and acute respiratory syndrome: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72
- active site and adme analysis: 1, 2, 3, 4
- active site and adme property: 1
- active site and admet prediction: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10
- active site and admet server: 1
- active site and lopinavir nelfinavir: 1, 2, 3, 4, 5, 6
- active site and low binding: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15
- active site and low binding affinity: 1, 2, 3
- active site and low binding energy: 1, 2, 3, 4, 5, 6
- active site and low energy: 1, 2, 3, 4, 5, 6, 7, 8
- active site define and acute respiratory: 1
- active site define and acute respiratory syndrome: 1
- activity analysis and acute pneumonia: 1
- activity analysis and acute respiratory: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32
- activity analysis and acute respiratory syndrome: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31
- activity analysis and adme analysis: 1
- activity analysis and admet prediction: 1
- activity analysis and low energy: 1
Co phrase search for related documents, hyperlinks ordered by date