In silico study of the inhibition of SARS-COV-2 viral cell entry by neem tree extracts

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dc.contributor.authorShadrack, D. M.
dc.contributor.authorVuai, S. A.
dc.contributor.authorSahini, M. G.
dc.contributor.authorOnoka, I.
dc.date.accessioned2023-05-25T09:17:50Z
dc.date.available2023-05-25T09:17:50Z
dc.date.issued2021
dc.descriptionFull text article. Also available at https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra04197een_US
dc.description.abstractThe outbreak of COVID-19, caused by SARS-COV-2, is responsible for higher mortality and morbidity rates across the globe. Until now, there is no specific treatment of the disease and hospitalized patients are treated according to the symptoms they develop. Efforts to identify drugs and/or vaccines are ongoing processes. Natural products have shown great promise in the treatment of many viral related diseases. In this work, using in silico methods, bioactive compounds from the neem tree were investigated for their ability to block viral cell entry as spike RBD-ACE2 inhibitors. Azadirachtin H, quentin and margocin were identified as potential compounds that demonstrated viral cell entry inhibition properties. The structural re-orientation of azadirachtin H was observed as the mechanism for viral cell entry inhibition. These compounds possessed good harmacodynamic properties. The proposed molecules can serve as a starting point towards developing effective anti-SARS-COV-2 drugs targeting the inhibition of viral cell entry upon further in vitro and in vivo validation.en_US
dc.identifier.citationShadrack, D. M., Vuai, S. A., Sahini, M. G., & Onoka, I. (2021). In silico study of the inhibition of SARS-COV-2 viral cell entry by neem tree extracts. RSC advances, 11(43), 26524-26533.en_US
dc.identifier.otherDOI: https://doi.org/10.1039/D1RA04197E
dc.identifier.urihttp://hdl.handle.net/20.500.12661/3981
dc.language.isoenen_US
dc.publisherThe Royal Society of Chemistryen_US
dc.subjectCOVID-19en_US
dc.subjectSARS-COV-2en_US
dc.subjectSilico methodsen_US
dc.subjectViral diseasesen_US
dc.subjectNatural medicinesen_US
dc.subjectNeem treeen_US
dc.subjectAzadirachta indicaen_US
dc.subjectCoronavirus diseaseen_US
dc.subjectNatural productsen_US
dc.titleIn silico study of the inhibition of SARS-COV-2 viral cell entry by neem tree extractsen_US
dc.typeArticleen_US
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