About: Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase

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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	Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase
Creator	Chou, Kuo-Chen Sirois, Suzanne Du, Qishi Wang, Shuqing Wei, Dongqing
Source	Elsevier; Medline; PMC
abstract	Abstract Severe acute respiratory syndrome (SARS) is a respiratory disease caused by a newly found virus, called SARS coronavirus. In this study, the cleavage mechanism of the SARS coronavirus main proteinase (Mpro or 3CLpro) on the octapeptide NH2-AVLQ↓SGFR-COOH was investigated using molecular mechanics and quantum mechanics simulations based on the experimental structure of the proteinase. It has been observed that the catalytic dyad (His-41/Cys-145) site between domains I and II attracts the π electron density from the peptide bond Gln–Ser, increasing the positive charge on C(CO) of Gln and the negative charge on N(NH) of Ser, so as to weaken the Gln–Ser peptide bond. The catalytic functional group is the imidazole group of His-41 and the S in Cys-145. Nδ1 on the imidazole ring plays the acid–base catalytic role. Based on the “distorted key theory” [K.C. Chou, Anal. Biochem. 233 (1996) 1–14], the possibility to convert the octapeptide to a competent inhibitor has been studied. It has been found that the chemical bond between Gln and Ser will become much stronger and no longer cleavable by the SARS enzyme after either changing the carbonyl group CO of Gln to CH2 or CF2 or changing the NH of Ser to CH2 or CF2. The octapeptide thus modified might become an effective inhibitor or a potential drug candidate against SARS.
has issue date	2005-02-15(xsd:dateTime)
bibo:doi	10.1016/j.ab.2004.10.003
bibo:pmid	15691506
has license	els-covid
sha1sum (hex)	e041872ac728eeeab2932c8ccfd2782c92da5ec2
schema:url	https://doi.org/10.1016/j.ab.2004.10.003
resource representing a document's title	Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase
has PubMed Central identifier	PMC7094278
has PubMed identifier	15691506
schema:publication	Analytical Biochemistry
resource representing a document's body	covid:e041872ac728eeeab2932c8ccfd2782c92da5ec2#body_text
is schema:about of	named entity 'enzyme' named entity 'chemical bond' named entity 'observed' named entity 'investigated' named entity 'Ser' named entity 'PROTEINASE' named entity 'POSSIBILITY' named entity 'MOLECULAR MECHANICS' named entity 'CYS-' named entity 'COMPETENT' named entity 'STRUCTURE' named entity 'MAIN' named entity 'RESPIRATORY DISEASE' named entity 'THEORY' named entity 'ACID' named entity 'SITE' named entity 'DYAD' named entity 'USING' named entity 'CARBONYL GROUP' named entity 'CATALYTIC ROLE' named entity 'GROUP' named entity '145' named entity '233' named entity 'INVESTIGATED' named entity 'CHANGING' named entity 'MODIFIED' named entity 'IMIDAZOLE' named entity 'KEY' named entity 'MECHANISM' named entity 'CLEAVAGE' named entity 'SIMULATIONS' named entity 'SER' named entity 'EXPERIMENTAL' named entity 'PEPTIDE BOND' named entity 'NEWLY' named entity 'SARS' named entity 'FUNCTIONAL GROUP' named entity 'NEGATIVE CHARGE' named entity 'GLN-' named entity 'EITHER' named entity 'POTENTIAL' named entity 'OBSERVED' named entity 'CAUSED BY' named entity 'QUANTUM MECHANICS' named entity 'CHEMICAL BOND' named entity 'SARS CORONAVIRUS' named entity 'FOUND' named entity 'STUDY' named entity 'ANAL' named entity 'TO CONVERT' named entity 'PRO' named entity 'S IN' named entity 'EFFECTIVE' named entity 'BASED' named entity 'POSITIVE CHARGE' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME' named entity 'BASE' named entity 'MAIN' named entity 'PEPTIDE INHIBITOR' named entity 'CHEMICAL MODIFICATION' named entity 'HIS-41' named entity 'RING' named entity 'GLN' named entity 'ENZYME' named entity 'VIRUS' named entity 'PLAYS' named entity 'INCREASING' named entity 'CANDIDATE' named entity 'IS A' named entity 'INHIBITOR' named entity 'MUCH' named entity 'DRUG' named entity 'ELECTRON DENSITY' named entity 'PROTEINASE' named entity 'FINDING' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS' named entity 'MOLECULAR MODELING'

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