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Oso, B., Olaoye, I., Omeike, S.. (1399). Molecular docking and ADMET prediction of natural compounds towards SARS Spike glycoprotein-human angiotensin-converting enzyme 2 and SARS-CoV-2 main protease. سامانه مدیریت نشریات علمی, (), -. doi: 10.22092/ari.2020.351202.1517
B. J. Oso; I. F. Olaoye; S. O. Omeike. "Molecular docking and ADMET prediction of natural compounds towards SARS Spike glycoprotein-human angiotensin-converting enzyme 2 and SARS-CoV-2 main protease". سامانه مدیریت نشریات علمی, , , 1399, -. doi: 10.22092/ari.2020.351202.1517
Oso, B., Olaoye, I., Omeike, S.. (1399). 'Molecular docking and ADMET prediction of natural compounds towards SARS Spike glycoprotein-human angiotensin-converting enzyme 2 and SARS-CoV-2 main protease', سامانه مدیریت نشریات علمی, (), pp. -. doi: 10.22092/ari.2020.351202.1517
Oso, B., Olaoye, I., Omeike, S.. Molecular docking and ADMET prediction of natural compounds towards SARS Spike glycoprotein-human angiotensin-converting enzyme 2 and SARS-CoV-2 main protease. سامانه مدیریت نشریات علمی, 1399; (): -. doi: 10.22092/ari.2020.351202.1517

Molecular docking and ADMET prediction of natural compounds towards SARS Spike glycoprotein-human angiotensin-converting enzyme 2 and SARS-CoV-2 main protease

Archives of Razi Institute
مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 01 شهریور 1399  XML اصل مقاله (1.59 MB)
نوع مقاله: Original Articles
شناسه دیجیتال (DOI): 10.22092/ari.2020.351202.1517
نویسندگان
B. J. Osoorcid 1؛ I. F. Olaoye email orcid 2؛ S. O. Omeikeorcid 1
1Department of Biological Sciences, McPherson University, Seriki Sotayo, Ogun, Nigeria
2School of Pharmacy and Biomolecular Sciences, John Moores University, Liverpool, UK
چکیده
More than a decade ago, a novel coronavirus that infects humans, bats and certain other mammals, termed Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV), caused an epidemic with ~ 10% case fatality, creating global panic and economic damage. Recently, another strain of the virus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), caused an infectious disease (COVID-19) in human which was for the first time detected in Wuhan, China. Presently, there is no specific therapy available for the treatment of COVID-19. However, social distancing, patient isolation and supportive medical care make up the current management for this current pandemic infectious disease. The present in silico study evaluated the binding affinities of some natural products (resveratrol, xylopic acid, ellagic acid, kaempferol, and quercetin) to human angiotensin converting enzyme 2 and coronavirus (SARS-coV-2) main protease compared to chloroquine, an inhibitor known to prevent the cellular entry and replication of coronavirus. The respective binding energies of the selected natural compounds and chloroquine towards the proteins were computed using Pyrex Virtual Screening tool. The pharmacodynamic and pharmacokinetic attributes of the selected compounds were predicted using admetSAR. The molecular docking analysis showed the natural compounds had the better scores towards the selected protein compared to chloroquine with polar amino acid residues present at the binding sites.The predicted ADMET properties revealed the natural products lower acute oral toxicity compared to chloroquine. The study provided evidence suggesting that the relatively less toxic compounds from natural source could be repositioned as anti-viral agents to prevent the entry and replication of SARS-CoV-2.
کلیدواژه‌ها
Chloroquine؛ covid-19؛ resveratrol؛ Ellagic acid
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