Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants.

Journal of Biomolecular Structure & Dynamics
Toluwase Hezekiah FatokiJesupemi Mercy Enibukun

Abstract

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 (3CLpro), Papain-like protea...Continue Reading

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Citations

Mar 18, 2021·Revista Brasileira De Farmacognosia : Orgão Oficial Da Sociedade Brasileira De Farmacognosia·Kayode KomolafeAfolabi Akintunde Akindahunsi
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alon Ben DavidAmram Torgeman

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Methods Mentioned

BETA
coherent neutron scattering
x-ray
nuclear magnetic resonance

Software Mentioned

Expression2Kinases
SwissADME
iMOD
LARMD
PyMol
WAXSiS
3DLigandSite server
HDOCK
AutoDock
AutoDock Tools ( ADT )

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