Fatoki, Toluwase Hezekiah; Ibraheem, Omodele; Ogunyemi, Ibukun Oladejo; Akinmoladun, Afolabi Clement; Ugboko, Harriet U.; Adeseko, Catherine Joke; Awofisayo, Oladoja A.; Olusegun, Sunday Joseph; Enibukun, Jesupemi Mercy published an article in 2021, the title of the article was Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants.Computed Properties of 55779-48-1 And the article contains the following content:
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 phytochems. of medicinal plants that have potential to modulate the expression network of genes that are involve in SARS-CoV-2 pathol. in human host and to understand the dynamics key proteins involved in the virus-host interactions. The method used include gene network anal., mol. 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 protease (PLpro), 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 phytochems. such as caffeine, ellagic acid, quercetin and their derivatives could possibly remediate COVID-19. The experimental process involved the reaction of 8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one(cas: 55779-48-1).Computed Properties of 55779-48-1
The Article related to human covid19 virus mol docking dynamic simulation free energy, covid-19, sars-cov-2, drug discovery, gene expression network, molecular docking and dynamics simulation, Pharmacology: Structure-Activity and other aspects.Computed Properties of 55779-48-1