A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics simulations

Journal of Medicinal Chemistry

Volumn 47, Issue 12, 2004, Pages 3065-3074

  Rizzo, Robert C ^a   Toba, Samuel ^a,b   Kuntz, Irwin D ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,3,4 THIADIAZOLE 2 THIONE DERIVATIVE; GELATINASE A; N METHYL 3 PHENYL 2 [3 (2 THIOXO 1,3,4 THIADIAZOL 5 YL)UREIDO]PROPIONAMIDE; PNU 142372; STROMELYSIN; THIADIAZOLE DERIVATIVE; UNCLASSIFIED DRUG; UREA;

ARTICLE; BINDING AFFINITY; CALCULATION; CANCER; COMPLEX FORMATION; DRUG SELECTIVITY; ENERGY; ENZYME INHIBITION; GENERALIZED BORN MOLECULAR DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PROTEIN STRUCTURE; SIMULATION; SOLVATION;

AMINO ACID SEQUENCE; BINDING SITES; LIGANDS; MATRIX METALLOPROTEINASE 2; MATRIX METALLOPROTEINASE 3; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; THIADIAZOLES; UREA; ZINC;

EID: 2542586266     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm030570k     Document Type: Article

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