Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures

Journal of Chemical Information and Modeling

Volumn 50, Issue 5, 2010, Pages 850-860

  Yoshida, Tatsusada ^a   Munei, Yohei ^a   Hitaoka, Seiji ^a   Chuman, Hiroshi ^a  

^a UNIVERSITY OF TOKUSHIMA   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; CALCULATIONS; FREE ENERGY; MAMMALS; MOLECULAR ORBITALS;

AB INITIO MO CALCULATION; BOVINE CARBONIC ANHYDRASE; COORDINATION INTERACTIONS; CORRELATION ANALYSIS; FRAGMENT MOLECULAR ORBITAL; INTERACTION ENERGIES; LIGAND-PROTEIN INTERACTION; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

CARBONIC ANHYDRASE;

BENZENESULFONAMIDE; CARBONATE DEHYDRATASE; CARBONATE DEHYDRATASE INHIBITOR; LIGAND; SULFONAMIDE;

ANIMAL; ARTICLE; BINDING SITE; CATTLE; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ANIMALS; BINDING SITES; CARBONIC ANHYDRASE INHIBITORS; CARBONIC ANHYDRASES; CATTLE; CRYSTALLOGRAPHY, X-RAY; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES; THERMODYNAMICS;

EID: 77952772108     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100068w     Document Type: Article

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