| Autor: |
Fatoki TH; Translational Bioinformatics Unit, Department of Biochemistry, Federal University Oye Ekiti, Oye Ekiti, Ekiti State, Nigeria., Ibraheem O; Translational Bioinformatics Unit, Department of Biochemistry, Federal University Oye Ekiti, Oye Ekiti, Ekiti State, Nigeria., Ogunyemi IO; Department of Nutrition and Biomedicine, Technical University of Munich, Munich, Germany., Akinmoladun AC; Department of Biochemistry, Federal University of Technology, Akure, Nigeria., Ugboko HU; Microbiology Research Unit, Department of Biological Sciences, Covenant University, Ota, Ogun State, Nigeria., Adeseko CJ; Department of Biochemistry, Federal University of Technology, Akure, Nigeria., Awofisayo OA; Department of Pharmaceutical and Medicinal Chemistry, University of Uyo, Uyo, Nigeria., Olusegun SJ; Departamento de Quimica, Universidade Federal de Minas Gerias, Belo Horizonte, Brazil., Enibukun JM; Department of Microbiology, Federal University of Technology, Akure, Nigeria. |
| Abstrakt: |
The novel coronavirus of 2019 (nCoV-19) has become a pandemic, affecting over 205 nations with over 7,410,000 confirmed cases which has resulted to over 418,000 deaths worldwide. This study aimed to identify potential therapeutic compounds and phytochemicals of medicinal plants that have potential to modulate the expression network of genes that are involve in SARS-CoV-2 pathology in human host and to understand the dynamics key proteins involved in the virus-host interactions. The method used include gene network analysis, molecular docking, and sequence and structure dynamics simulations. The results identified DNA-dependent protein kinase (DNA-PK) and Protein kinase CK2 as key players in SARS-CoV-2 lifecycle. Among the predicted drugs compounds, clemizole, monorden, spironolactone and tanespimycin showed high binding energies; among the studied repurposing compounds, remdesivir, simeprevir and valinomycin showed high binding energies; among the predicted acidic compounds, acetylursolic acid and hardwickiic acid gave high binding energies; while among the studied anthraquinones and glycosides compounds, ellagitannin and friedelanone showed high binding energies against 3-Chymotrypsin-like protease (3CL pro ), Papain-like protease (PL pro ), helicase (nsp13), RNA-dependent RNA polymerase (nsp12), 2'-O-ribose methyltransferase (nsp16) of SARS-CoV-2 and DNA-PK and CK2alpha in human. The order of affinity for CoV proteins is 5Y3E > 6NUS > 6JYT > 2XYR > 3VB6. Finally, medicinal plants with phytochemicals such as caffeine, ellagic acid, quercetin and their derivatives could possibly remediate COVID-19.Communicated by Ramaswamy H. Sarma. |
