Correlation analyses on binding affinity of sialic acid analogues and anti-influenza drugs with human neuraminidase using ab initio MO calculations on their complex structures - LERE-QSAR analysis (IV)

Journal of Chemical Information and Modeling

Volumn 51, Issue 10, 2011, Pages 2706-2716

  Hitaoka, Seiji ^a   Matoba, Hiroshi ^a   Harada, Masataka ^a   Yoshida, Tatsusada ^a   Tsuji, Daisuke ^a   Hirokawa, Takatsugu ^b   Itoh, Kohji ^a   Chuman, Hiroshi ^a  

^a UNIVERSITY OF TOKUSHIMA   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; ANTIVIRAL AGENTS; BINDING ENERGY; CALCULATIONS; CARBOXYLIC ACIDS; DRUG INTERACTIONS; ELECTROSTATIC SEPARATORS; ELECTROSTATICS; HYDROGEN BONDS; MOLECULAR ORBITALS; VIRUSES;

AB INITIO MO CALCULATION; ADVERSE SIDE EFFECTS; AMINO ACID RESIDUES; CORRELATION ANALYSIS; FRAGMENT MOLECULAR ORBITAL; INHIBITORY ACTIVITY; INTERACTION ENERGIES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

COMPUTATIONAL CHEMISTRY;

ANTIVIRUS AGENT; DRUG DERIVATIVE; N ACETYLNEURAMINIC ACID; SIALIDASE; ZANAMIVIR;

ARTICLE; CHEMISTRY; DRUG ANTAGONISM; DRUG EFFECT; ELECTRON; ENZYMOLOGY; HUMAN; INFLUENZA VIRUS A; METABOLISM; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

ANTIVIRAL AGENTS; ELECTRONS; HUMANS; INFLUENZA A VIRUS; MOLECULAR DYNAMICS SIMULATION; N-ACETYLNEURAMINIC ACID; NEURAMINIDASE; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; ZANAMIVIR;

EID: 80054930148     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2002395     Document Type: Article

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