A DFT-based quantum theoretic QSAR study of aromatic and heterocyclic sulfonamides as carbonic anhydrase inhibitors against isozyme, CA-II

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 4, 2007, Pages 701-708

  Eroglu, Erol ^a   Türkmen, Hasan ^a  

^a HARRAN UNIVERSITY   (Turkey)

Author keywords

AM1; Carbonic anhydrase inhibitors; DFT; Molecular descriptors; QSAR; Sulfonamides

Indexed keywords

BIOACTIVITY; DENSITY FUNCTIONAL THEORY; ENZYME INHIBITION; IONIZATION POTENTIAL; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; STATISTICAL METHODS;

CARBONIC ANHYDRASE INHIBITORS; MECHANICAL DESCRIPTORS; MULTIPLE LINEAR REGRESSION; QUANTUM CALCULATIONS;

QUANTUM THEORY;

AROMATIC COMPOUND; CARBONATE DEHYDRATASE II; CARBONATE DEHYDRATASE INHIBITOR; SULFONAMIDE;

ARTICLE; BIOLOGICAL ACTIVITY; CORRELATION ANALYSIS; CORRELATION COEFFICIENT; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRON; ELECTROPHILIC STRESS; ENERGY; ENTROPY; ENZYME ACTIVITY; INHIBITION KINETICS; IONIZATION; MULTIPLE LINEAR REGRESSION ANALYSIS; POLARIZATION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; QUANTUM THEORY;

CARBONIC ANHYDRASE INHIBITORS; CARBONIC ANHYDRASES; COMPUTER SIMULATION; ISOENZYMES; MODELS, THEORETICAL; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES;

EID: 35348988580     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2007.03.015     Document Type: Article

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