About: Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study

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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	Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study
Creator	Akhtar, Ammara Hussain, Waqar Rasool, Nouman
Source	Medline; PMC
abstract	At the end of December 2019, a novel strain of coronavirus, given the name of 2019-nCoV, emerged for exhibiting symptoms of severe acute respiratory syndrome. The virus is spreading rapidly in China and around the globe, affecting thousands of people leading to a pandemic. To control the mortality rate associated with the 2019-nCoV, prompt steps are needed. Until now there is no effective treatment or drug present to control its life-threatening effects in the humans. The scientist is struggling to find new inhibitors of this deadly virus. In this study, to identify the effective inhibitor candidates against the main protease (Mpro) of 2019-nCoV, computational approaches were adopted. Phytochemicals having immense medicinal properties as ligands were docked against the Mpro of 2019-nCoV to study their binding properties. ADMET and DFT analyses were also further carried out to analyze the potential of these phytochemicals as an effective inhibitor against Mpro of 2019-nCoV.
has issue date	2020-05-01(xsd:dateTime)
bibo:doi	10.1007/s11224-020-01536-6
bibo:pmid	32362735
has license	no-cc
sha1sum (hex)	e736649130a345fcf76d7bff6ec4c1cdd77dedd8
schema:url	https://doi.org/10.1007/s11224-020-01536-6
resource representing a document's title	Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study
has PubMed Central identifier	PMC7193139
has PubMed identifier	32362735
schema:publication	Struct Chem
resource representing a document's body	covid:e736649130a345fcf76d7bff6ec4c1cdd77dedd8#body_text
is schema:about of	named entity 'symptoms' named entity 'steps' named entity 'inhibitors' named entity 'ligands' named entity 'effective' named entity 'STEPS' named entity 'ADOPTED' named entity 'TO IDENTIFY' named entity 'rapidly' named entity '2019-nCoV' named entity '2019-nCoV' named entity 'control' named entity 'China' named entity 'December' named entity 'HOMO' named entity 'RNA replication' named entity 'potential' named entity 'humans' named entity 'effects' named entity 'severe acute respiratory syndrome' named entity 'virus' named entity 'Phytochemicals' named entity 'ligands' named entity 'protease' named entity 'life-threatening' named entity 'coronavirus' named entity '2019-nCoV' named entity 'phytochemicals' named entity 'viral genome' named entity 'World Health Organization' named entity 'anti-microbial' named entity '229E' named entity 'Coronaviruses' named entity 'SARS outbreak' named entity 'exome sequencing' named entity 'corona-like' named entity '3C-like protease' named entity 'virus' named entity 'severe pneumonia' named entity 'ADMET' named entity 'anti-proliferative' named entity 'carcinogenicity' named entity 'alkaloid' named entity 'kcal' named entity 'genus' named entity 'life-threatening' named entity 'LUMO' named entity 'SARS' named entity 'flavonoid' named entity '2019-nCoV' named entity 'binding affinity' named entity 'Density functional theory' named entity 'DFT' named entity 'Homology model' named entity 'PubChem' named entity 'DFT' named entity 'drug development' named entity 'NL63' named entity 'HOMO and LUMO' named entity 'diabetes' named entity 'AutoDock' named entity 'pneumonia' named entity 'virus' named entity 'protein' named entity 'SARS' named entity 'kcal' named entity 'animal species' named entity 'viruses' named entity 'highest occupied molecular orbital' named entity 'multiple organ failure' named entity 'DFT' named entity 'gastrointestinal' named entity 'BBB' named entity 'solubility' named entity 'data analysis' named entity 'phytochemicals' named entity 'phytochemicals' named entity '2019-nCoV' named entity 'kcal'

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