Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activity

Journal of Computational Chemistry

Volumn 29, Issue 12, 2008, Pages 1945-1954

  Daga, Pankaj R ^a   Doerksen, Robert J ^a,b  

^a UNIVERSITY OF MISSISSIPPI   (United States)

^b UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

Docking; Molecular electrostatic potential; PDE7; Phosphodiesterase; Protein ligand interactions

Indexed keywords

ACTIVE SITES; AMIDE SIDE CHAIN; AROMATIC AMINO ACIDS; BINDING MODES; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL THEORY (DFT); ELECTRONIC DISTRIBUTION; H-BONDING; HYDROGEN BONDINGS; HYDROPHOBIC INTERACTIONS; INHIBITORY ACTIVITIES; MOLECULAR ELECTROSTATIC POTENTIAL (MESP); PHOSPHODIESTERASE (PDE6); RECEPTOR (IR); STACKING INTERACTIONS; STERIC FACTORS;

AMIDES; AMINES; AMINO ACIDS; AROMATIC COMPOUNDS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; ELECTRONIC PROPERTIES; FLOW INTERACTIONS; HEALTH; HYDROGEN; HYDROGEN BONDS; HYDROPHOBICITY; MOLECULAR INTERACTIONS; MOLECULES; NONMETALS; ORGANIC ACIDS; PROBABILITY DENSITY FUNCTION;

BINDING SITES;

ENZYME INHIBITOR; KETONE; PHOSPHODIESTERASE VII; SPIRO COMPOUND; SPIROQUINAZOLINE;

ARTICLE; CHEMISTRY; DRUG ANTAGONISM; HYDROGEN BOND; HYDROPHOBICITY; PROTEIN BINDING; STEREOISOMERISM; STRUCTURE ACTIVITY RELATION;

CYCLIC NUCLEOTIDE PHOSPHODIESTERASES, TYPE 7; ENZYME INHIBITORS; HYDROGEN BONDING; HYDROPHOBICITY; KETONES; PROTEIN BINDING; SPIRO COMPOUNDS; STEREOISOMERISM; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 47549093542     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20960     Document Type: Article

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