About: Screening and druggability analysis of some plant metabolites against SARS-CoV-2: An integrative computational approach

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About: Screening and druggability analysis of some plant metabolites against SARS-CoV-2: An integrative computational approach Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.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	Screening and druggability analysis of some plant metabolites against SARS-CoV-2: An integrative computational approach
Creator	Ahmed, Rashel Azim, Kazi Banik, Anik Deb, Anamika Khan, Rahman »more»
source	Elsevier; Medline; PMC
abstract	The sudden outbreak of novel coronavirus has caused a global concern due to its infection rate and mortality. Despite extensive research, there are still no specific drugs or vaccines to combat SARS-CoV-2 infection. Hence, this study was designed to evaluate some plant-based active compounds for drug candidacy against SARS-CoV-2 by using virtual screening methods and various computational analyses. A total of 27 plant metabolites were screened against SARS-CoV-2 main protease proteins (MPP), Nsp9 RNA binding protein, spike receptor binding domain, spike ecto-domain and HR2 domain using a molecular docking approach. Four metabolites, i.e., asiatic acid, avicularin, guajaverin, and withaferin showed maximum binding affinity with all key proteins in terms of lowest global binding energy. The crucial binding sites and drug surface hotspots were unravelled for each viral protein. The top candidates were further employed for ADME (absorption, distribution, metabolism, and excretion) analysis to investigate their drug profiles. Results suggest that none of the compounds render any undesirable consequences that could reduce their drug likeness properties. The analysis of toxicity pattern revealed no significant tumorigenic, mutagenic, irritating, or reproductive effects by the compounds. However, withaferin was comparatively toxic among the top four candidates with considerable cytotoxicity and immunotoxicity. Most of the target class by top drug candidates belonged to enzyme groups (e.g. oxidoreductases hydrolases, phosphatases). Moreover, results of drug similarity prediction revealed two approved structural analogs of Asiatic acid i.e. Hydrocortisone (DB00741) (previously used for SARS-CoV-1 and MERS) and Dinoprost-tromethamine (DB01160) from DrugBank. In addition, two other biologically active compounds, Mupirocin (DB00410) and Simvastatin (DB00641) could be an option for the treatment of viral infections. The study may pave the way to develop effective medications and preventive measure against SARS-CoV-2. Due to the encouraging results, we highly recommend further in vivo trials for the experimental validation of our findings.
has issue date	2020-06-09(xsd:dateTime)
bibo:doi	10.1016/j.imu.2020.100367
bibo:pmid	32537482
has license	no-cc
sha1sum (hex)	9a304f19579a5896d1d25cd73057be2ef76b428d
schema:url	https://doi.org/10.1016/j.imu.2020.100367
resource representing a document's title	Screening and druggability analysis of some plant metabolites against SARS-CoV-2: An integrative computational approach
has PubMed Central identifier	PMC7280834
has PubMed identifier	32537482
schema:publication	Inform Med Unlocked
resource representing a document's body	covid:9a304f19579a5896d1d25cd73057be2ef76b428d#body_text
is schema:about of	named entity 'Medicine' named entity 'integrative' named entity '80%' named entity 'ARTICLE' named entity 'SPIKE PROTEIN' »more»

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