About: Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors
Creator	Singh, Rahul Kumar, Sanjay Kumar Bhardwaj, Vijay Purohit, Rituraj Rajendran, Vidya Sharma, Jatin
Source	Medline; PMC
abstract	The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global health emergency. The lack of targeted therapeutics and limited treatment options have triggered the scientific community to develop new vaccines or small molecule therapeutics against various targets of SARS-CoV-2. The main protease (Mpro) is a well characterized and attractive drug target because of its crucial role in processing of the polyproteins which are required for viral replication. In order to provide potential lead molecules against the Mpro for clinical use, we docked a set of 65 bioactive molecules of Tea plant followed by exploration of the vast conformational space of protein-ligand complexes by long term molecular dynamics (MD) simulations (1.50 µs). Top three bioactive molecules (Oolonghomobisflavan-A, Theasinensin-D, and Theaflavin-3-O-gallate) were selected by comparing their docking scores with repurposed drugs (Atazanavir, Darunavir, and Lopinavir) against SARS-CoV-2. Oolonghomobisflavan-A molecule showed a good number of hydrogen bonds with Mpro and higher MM-PBSA binding energy when compared to all three repurposed drug molecules. during the time of simulation. This study showed Oolonghomobisflavan-A as a potential bioactive molecule to act as an inhibitor for the Mpro of SARS-CoV-2. [Image: see text] Communicated by Ramaswamy H. Sarma
has issue date	2020-05-20(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1766572
bibo:pmid	32397940
has license	no-cc
sha1sum (hex)	c8ed86b1b98baf40297c0dcac8c066f98dd7005c
schema:url	https://doi.org/10.1080/07391102.2020.1766572
resource representing a document's title	Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors
has PubMed Central identifier	PMC7256349
has PubMed identifier	32397940
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:c8ed86b1b98baf40297c0dcac8c066f98dd7005c#body_text
is schema:about of	named entity 'triggered' named entity 'lead' named entity 'pandemic' named entity 'potential' named entity 'Lopinavir' named entity 'drug target' named entity 'emergency' named entity 'order' named entity 'Atazanavir' named entity 'Identification' named entity 'repurposed drugs' named entity 'docked' named entity 'bioactive' named entity 'study' named entity 'long' named entity 'SARS-CoV-2' named entity 'selected' named entity 'COVID-19' named entity 'molecule' named entity 'causative' named entity 'global health' named entity 'SARS-CoV-2' named entity 'Theaflavin' named entity 'bioactive molecules' named entity 'SARS-CoV-2' named entity 'binding energy' named entity 'vaccines' named entity 'treatment options' named entity 'molecule' named entity 'protease' named entity 'Lopinavir' named entity 'long term' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'drug target' named entity 'protease inhibitors' named entity 'bioactive molecules' named entity 'polyproteins' named entity 'protein structure' named entity 'FDA' named entity 'spread of the disease' named entity 'protein' named entity 'protein' named entity 'discovery studio' named entity 'Mpro' named entity 'strong interaction' named entity 'SARS-CoV' named entity 'Theaflavin' named entity 'Mpro' named entity 'Lopinavir' named entity 'Ligand' named entity 'a-helices' named entity 'Mpro' named entity 'ligand' named entity 'binding pocket' named entity 'solvation' named entity 'molecule' named entity 'SARS-CoV-2' named entity 'protomer' named entity 'SARS-CoV-2' named entity 'Mpro' named entity 'NVT' named entity 'Lopinavir' named entity 'protein' named entity 'binding energy' named entity 'repurposed drugs' named entity 'Mpro' named entity 'hydrogen bond' named entity 'Darunavir' named entity 'binding energy' named entity 'protein' named entity 'Atazanavir' named entity 'experimental structures' named entity 'molecular dynamics' named entity 'standard deviation' named entity 'mutation'

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