About: State-of-the-art tools to identify druggable protein ligand of SARS-CoV-2

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About: State-of-the-art tools to identify druggable protein ligand of SARS-CoV-2 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
has title	State-of-the-art tools to identify druggable protein ligand of SARS-CoV-2
Creator	Abdul Azeez, Sayed Al Otaibi, Waad Alhashim, Zahra Almandil, Noor Alsuwat, Hind Borgio, J Francis Borgio, J Ibrahim, Abdallah
Source	Medline; PMC; WHO
abstract	INTRODUCTION: The SARS-CoV-2 (previously 2019-nCoV) outbreak in Wuhan, China and other parts of the world affects people and spreads coronavirus disease 2019 (COVID-19) through human-to-human contact, with a mortality rate of > 2%. There are no approved drugs or vaccines yet available against SARS-CoV-2. MATERIAL AND METHODS: State-of-the-art tools based on in-silico methods are a cost-effective initial approach for identifying appropriate ligands against SARS-CoV-2. The present study developed the 3D structure of the envelope and nucleocapsid phosphoprotein of SARS-CoV-2, and molecular docking analysis was done against various ligands. RESULTS: The highest log octanol/water partition coefficient, high number of hydrogen bond donors and acceptors, lowest non-bonded interaction energy between the receptor and the ligand, and high binding affinity were considered for the best ligand for the envelope (mycophenolic acid: log P = 3.00; DG = –10.2567 kcal/mol; pKi = 7.713 µM) and nucleocapsid phosphoprotein (1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid: log P = 2.901; DG = –12.2112 kcal/mol; pKi = 7.885 µM) of SARS-CoV-2. CONCLUSIONS: The study identifies the most potent compounds against the SARS-CoV-2 envelope and nucleocapsid phosphoprotein through state-of-the-art tools based on an in-silico approach. A combination of these two ligands could be the best option to consider for further detailed studies to develop a drug for treating patients infected with SARS-CoV-2, COVID-19.
has issue date	2020-03-27(xsd:dateTime)
bibo:doi	10.5114/aoms.2020.94046
bibo:pmid	32399095
has license	cc-by-nc-sa
sha1sum (hex)	ae69483e218d68c6fb0a0736eeb4c2b3370c83dd
schema:url	https://doi.org/10.5114/aoms.2020.94046
resource representing a document's title	State-of-the-art tools to identify druggable protein ligand of SARS-CoV-2
has PubMed Central identifier	PMC7212236
has PubMed identifier	32399095
schema:publication	Arch Med Sci
resource representing a document's body	covid:ae69483e218d68c6fb0a0736eeb4c2b3370c83dd#body_text
is schema:about of	named entity 'high' named entity 'ligands' named entity 'nucleocapsid' named entity 'ligands' named entity 'compounds' named entity 'SARS-CoV-2' named entity 'INFECTED' named entity 'CHINA' named entity 'BINDING AFFINITY' named entity 'LOWEST' named entity 'SARS-CoV-2' named entity 'ligand' named entity 'identifies' named entity 'SARS-CoV-2' named entity 'ligand' named entity 'kcal' named entity 'acid' named entity 'SARS-CoV-2' named entity 'donors' named entity 'log P' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'based' named entity 'phosphoprotein' named entity 'log' named entity 'receptor' named entity 'tools' named entity 'molecular docking' named entity 'approved drugs' named entity 'phosphoprotein' named entity 'ligands' named entity 'in-silico' named entity 'vaccines' named entity 'octanol/water partition coefficient' named entity 'nucleocapsid' named entity 'ligand' named entity 'SARS-CoV-2' named entity 'dicarboxylic acid' named entity 'State-of-the-art' named entity 'protein ligand' named entity 'structure' named entity '0.01' named entity 'transcription' named entity 'SARS-CoV-2' named entity 'ligands' named entity 'nucleocapsid' named entity 'PDB' named entity 'amino acid sequence' named entity 'envelope protein' named entity 'nucleocapsid' named entity 'SARS-CoV-2' named entity 'envelope protein' named entity 'phosphoprotein' named entity 'phylogenetic trees' named entity 'amino acid residues' named entity 'Structure Data File' named entity 'NCBI' named entity 'SDF' named entity 'SARS-CoV-2' named entity 'atom' named entity 'Betacoronavirus' named entity 'genomic recombination' named entity 'viral assembly' named entity 'SARS-CoV-2' named entity 'evolutionary history' named entity '3D structure' named entity '1, 2' named entity 'nucleocapsid' named entity 'nucleocapsid' named entity 'ligands' named entity 'envelope protein' named entity 'severe acute respiratory syndrome coronavirus 2' named entity 'envelope protein' named entity '3,5'

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