Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors

Journal of Physical Chemistry B

Volumn 117, Issue 48, 2013, Pages 14973-14982

  Fanfrlík, Jindřich ^a   Brahmkshatriya, Pathik S ^a   Řezáč, Jan ^a   Jílková, Adéla ^a   Horn, Martin ^a   Mareš, Michael ^a   Hobza, Pavel ^a,b   Lepšík, Martin ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL APPROACH; CYSTEINE PEPTIDASE; INHIBITORY COMPOUNDS; IRREVERSIBLE INACTIVATION; NON-COVALENT COMPLEXES; NONCOVALENT BINDING; PROTEIN-LIGAND COMPLEXES; SCHISTOSOMA MANSONI;

BINDING ENERGY; COMPLEXATION; OPTIMIZATION; QUANTUM THEORY;

AMINO ACIDS;

CYSTEINE PROTEINASE; CYSTEINE PROTEINASE INHIBITOR; SULFONE; VINYL DERIVATIVE;

ANIMAL; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DOSE RESPONSE; ENZYMOLOGY; METABOLISM; QUANTUM THEORY; SCHISTOSOMA MANSONI; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

ANIMALS; CRYSTALLOGRAPHY, X-RAY; CYSTEINE PROTEASES; CYSTEINE PROTEINASE INHIBITORS; DOSE-RESPONSE RELATIONSHIP, DRUG; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SCHISTOSOMA MANSONI; STRUCTURE-ACTIVITY RELATIONSHIP; SULFONES; VINYL COMPOUNDS;

EID: 84890040875     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp409604n     Document Type: Article

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