About: Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

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About: Structure-based drug designing and immunoinformatics approach for SARS-CoV-2 Goto Sponge NotDistinct Permalink

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	Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
Creator	Luo, Wei Mishra, Yogendra Ahuja, Rajeev Arul, Murugan Panda, Pritam Patel, Paritosh Rubahn, Horst-Günter Suar, Mrutyunjay Verma, Suresh
Source	Medline; PMC
abstract	The prevalence of respiratory illness caused by the novel SARS-CoV-2 associated with multiple organ failures is spreading rapidly due to its contagious human-to-human transmission and inadequate global healthcare systems. Pharmaceutical re-use, reflecting an effective drug development technique using existing drugs, could shorten the time and reduce the costs relative to de novo drug discovery. We have performed virtual screening of antiviral compounds targeting the spike glycoprotein (S), main protease (M(pro)), and the SARS-CoV-2 RBD-ACE2 complex of SARS-CoV-2. PC786, an antiviral polymerase inhibitor, showed improved binding affinity toward all the targets. Furthermore, the post-fusion conformation of the trimeric S protein RBD domain with ACE2 revealed conformational changes associated with the PC786 drug binding. The proposed T cell and B cell epitope identification using the immunoinformatics approach could direct the experimental study with a higher probability of discovering appropriate vaccine candidates with fewer experiments and higher reliability.
has issue date	2020-06-24(xsd:dateTime)
bibo:doi	10.1126/sciadv.abb8097
bibo:pmid	32691011
has license	cc-by
schema:url	https://doi.org/10.1126/sciadv.abb8097
resource representing a document's title	Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
has PubMed Central identifier	PMC7319274
has PubMed identifier	32691011
schema:publication	Sci Adv
resource representing a document's body	covid:PMC7319274#body_text
is schema:about of	named entity 'STRUCTURE' named entity 'drug' named entity 'immunoinformatics' named entity 'SARS-CoV-2' named entity 'immunoinformatics' named entity 'conformation' named entity 'MHC' named entity 'HLA' named entity 'nucleocapsid' named entity 'SARS-CoV-2' named entity 'alleles' named entity 'UCSF' named entity 'HLA-B' named entity 'SARS-CoV-2' named entity 'kcal' named entity 'spike protein' named entity 'antigenicity' named entity 'MHC-I' named entity 'humoral' named entity 'ligand' named entity 'drug design' named entity 'antibody' named entity 'FDA' named entity 'cell attachment' named entity 'infection' named entity 'vaccine' named entity 'particle mesh Ewald' named entity 'epitopes' named entity 'Root Mean Square Fluctuation' named entity 'protease' named entity 'antiviral drugs' named entity 'plasma membrane' named entity 'Severe acute respiratory syndrome coronavirus 2' named entity 'Zanamivir' named entity 'small molecules' named entity 'Ritonavir' named entity 'GROMACS' named entity 'protease' named entity 'FDA' named entity 'binding affinities' named entity 'Ebola' named entity 'Phe' named entity 'binding affinity' named entity 'free energies' named entity 'small molecules' named entity 'long-lasting' named entity 'immunogenicity' named entity 'drug molecule' named entity 'binding energy' named entity 'Mpro' named entity 'protein' named entity 'viral entry' named entity 'Lopinavir' named entity 'β-barrel' named entity 'COVID' named entity 'SARS-CoV-2' named entity 'coronavirus' named entity 'binding affinity' named entity 'Lopinavir' named entity 'MHC-I' named entity 'small-molecule' named entity 'molecular mechanics' named entity 'negative-strand' named entity 'RMSD' named entity 'Wnt/beta-catenin' named entity 'IC50' named entity 'vaccine' named entity 'ACE2' named entity 'protein' named entity 'protein' named entity 'HLA' named entity 'chymotrypsin' named entity 'proteasomal' named entity 'epitope'

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