About: Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches

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About: Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches
Creator	Soliman, Mahmoud South, Africa Agoni, Clement Baijnath, Himansu Dwarka, Depika Mellem, John
source	Elsevier; Medline; PMC
abstract	The coronavirus is a group of viruses found in animals as well as humans and have been detected since the 1960s. However, a newly identified form, SARS-CoV-2, has triggered a recent pandemic of respiratory disease now called COVID-19. There is currently no specific antiviral drug for the treatment of this pandemic, with most treatment strategies focused on symptomatic management and supportive therapy. As such, several drug discovery efforts are ongoing for potent treatment agents, with medicinal plants gradually gaining prominence. Approximately 80% of the South African population use traditional medicines to meet their primary health care needs. The current study aimed to identify potential COVID-19 therapeutic agents from a list of 29 bioactive compounds isolated from commonly used South African medicinal plants using molecular docking and molecular dynamics. Molecular docking identified arabic acid from Acacia senegal and L-canavanine found in Sutherlandia frutescens as a potential inhibitor of SARS-CoV-2 3C-like main protease. Similarly, hypoxoside isolated from Hypoxis hemerocallidea and uzarin from Xysmalobium undulatum, were identified as a potential inhibitor of SARS-CoV-2 receptor binding domain and SARS-CoV-2 RNA-dependent polymerase. These four bioactive compounds exhibited favourable binding orientations characterized by strong molecular interactions within respective inhibitors binding pockets of the target enzymes. Molecular dynamics simulations revealed that the binding of the identified inhibitors is characterized by structural perturbations which favour the inhibitory potency of these bioactive compounds. Additionally, in silico pharmacokinetic assessment of the compounds demonstrated favourable anti-SARS-CoV-2 properties. Although not conclusive, further experimental exploration of these compounds could serve as a starting point for the discovery of novel SARS-CoV-2 therapeutic
has issue date	2020-08-19(xsd:dateTime)
bibo:doi	10.1016/j.sajb.2020.07.035
bibo:pmid	32839635
has license	no-cc
sha1sum (hex)	d9fabc26d8d15e45522cee6d244e8625d1e4949f
schema:url	https://doi.org/10.1016/j.sajb.2020.07.035
resource representing a document's title	Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches
has PubMed Central identifier	PMC7437493
has PubMed identifier	32839635
schema:publication	S
resource representing a document's body	covid:d9fabc26d8d15e45522cee6d244e8625d1e4949f#body_text
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