Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants
Toluwase Hezekiah Fatoki, Omodele Ibraheem, Ibukun Oladejo Ogunyemi, Afolabi Clement Akinmoladun, Harriet U. Ugboko, Catherine Joke Adeseko, Oladoja Awofisayo, Sunday J. Olusegun, Jesupemi Mercy Enibukun
Abstract
), 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.
Topics & Concepts
BiochemistryGalanginBiologyDocking (animal)CoronavirusHelicaseLipinski's rule of fiveChemistryGeneKaempferolRNAIn silicoQuercetinNursingDiseasePathologyMedicineAntioxidantCoronavirus disease 2019 (COVID-19)Infectious disease (medical specialty)Computational Drug Discovery MethodsEssential Oils and Antimicrobial ActivityPharmacological Effects of Natural Compounds