About: Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis

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About: Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis 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	Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis
Creator	Roy, Ayan Anandraj, Akash Kar, Pallab Mutanda, Taurai Naidoo, Devashan
Source	Medline; PMC; WHO
abstract	A novel severe acute respiratory syndrome coronavirus (SARS-CoV-2) has emerged as the causative agent behind the coronavirus disease 2019 (COVID-19) pandemic. Treatment efforts have been severely impeded due to the lack of specific effective antiviral drugs for the treatment of COVID-associated pathologies. In the present research endeavour the inhibitory prospects of cyanobacterial metabolites were assessed at the active binding pockets of the two vital SARS-CoV-2 proteases namely, main protease (M(pro)) and the papain-like protease (PL(pro)) that proteolytically process viral polyproteins and facilitate viral replication, employing an in silico molecular interaction-based approach. It was evident from our analysis based on the binding energy scores that the metabolites cylindrospermopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolyporphin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 M(pro). The compounds cryptophycin 1, cryptophycin 52 and deoxycylindrospermopsin were observed to display encouraging binding energy scores with the PL(pro) of SARS-CoV-2. Subsequent estimation of physicochemical properties and potential toxicity of the metabolites followed by robust molecular dynamics simulations and analysis of MM-PBSA energy scoring function established deoxycylindrospermopsin as the most promising inhibitory candidate against both SARS-CoV-2 proteases. Present research findings bestow ample scopes to further exploit the potential of deoxycylindrospermopsin as a successful inhibitor of SARS-CoV-2 in vitro and in vivo and pave the foundation for the development of novel effective therapeutics against COVID-19. Communicated by Ramaswamy H. Sarma
has issue date	2020-07-21(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1794972
bibo:pmid	32691680
has license	no-cc
sha1sum (hex)	13af54e4c21aeada56bd0df80d61e87203941dd0
schema:url	https://doi.org/10.1080/07391102.2020.1794972
resource representing a document's title	Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis
has PubMed Central identifier	PMC7441779
has PubMed identifier	32691680
schema:publication	Journal of Biomolecular Structure & Dynamics
resource representing a document's body	covid:13af54e4c21aeada56bd0df80d61e87203941dd0#body_text
is schema:about of	named entity 'INHIBITOR' named entity 'proteolytically' named entity 'cyanobacterial' named entity 'metabolites' named entity 'protease' named entity 'cryptophycin' named entity 'cryptophycin' named entity 'viral replication' named entity 'physicochemical properties' named entity 'antiviral drugs' named entity 'Cyanobacterial' named entity 'solubility' named entity 'SARS-CoV-2' named entity 'toxicophore' named entity 'drug development' named entity 'kcal' named entity 'ligand' named entity 'cyanobacteria' named entity 'ritonavir' named entity 'metabolites' named entity 'indole' named entity 'bioavailability' named entity 'binding energy' named entity 'PyMol' named entity 'membrane permeability' named entity 'Open Babel' named entity 'binding energy' named entity 'virus' named entity 'carrageenan' named entity 'radius of gyration' named entity 'binding pocket' named entity 'structural proteins' named entity 'protein' named entity 'protease' named entity 'cylindrospermopsin' named entity 'viral genome' named entity 'metabolites' named entity 'hydrogen bonds' named entity 'Springthorpe' named entity 'ligand complexes' named entity 'SARS-CoV-2' named entity 'carrageenan' named entity 'polyprotein' named entity 'amino acid residues' named entity 'cylindrospermopsin' named entity 'SARS-CoV-2' named entity 'protease inhibitors' named entity 'metabolites' named entity 'binding energy' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'cyanobacteria' named entity 'ligand complexes' named entity 'Ligand' named entity 'molecular weight' named entity 'toxicity' named entity 'SARS-CoV-2' named entity 'innate immune' named entity 'binding energy' named entity 'papain' named entity 'GROMACS' named entity 'cysteine protease' named entity 'root mean square' named entity 'kcal' named entity 'protein' named entity 'SARS-CoV-2' named entity 'polypeptides' named entity 'RMSD' named entity 'NCBI' named entity 'intermediate hosts' named entity 'solvation' named entity 'protein receptor' named entity 'ligand complexes' named entity 'hydrophobic interactions' named entity 'kcal' named entity 'active site' named entity 'SARS-CoV-2'

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