Molecular mechanics and molecular orbital simulations on specific interactions between peroxisome proliferator-activated receptor PPARα and plasticizer

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 1, 2008, Pages 45-58

  Nakagawa, Tomohiko ^a   Kurita, Noriyuki ^b   Kozakai, Shinsaku ^b   Iwabuchi, Shingo ^b   Yamaguchi, Yoko ^b   Hayakawa, Masato ^b   Ito, Yuki ^a   Aoyama, Toshifumi ^c   Nakajima, Tamie ^a  

^a NAGOYA UNIVERSITY GRADUATE SCHOOL OF MEDICINE   (Japan)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^c SHINSHU UNIVERSITY   (Japan)

Author keywords

Electronic properties; Ligand binding affinity; Molecular mechanics method; Molecular orbital method; Molecular simulations; Peroxisome proliferator activated receptor; Phthalate esters

Indexed keywords

BIOCHEMISTRY; CHEMICAL BONDS; CHLORINE COMPOUNDS; CYTOLOGY; ELECTRONIC PROPERTIES; ESTERIFICATION; GLUCOSE; INJECTION (OIL WELLS); LIGANDS; MECHANICS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; ORGANIC COMPOUNDS; PLASTICIZERS; QUANTUM CHEMISTRY; REINFORCED PLASTICS; SPEED;

ADIPATE; ENERGY GAPS; GLUCOSE METABOLISM; IN-VIVO; LIGAND BINDING AFFINITY; LIGAND MOLECULES; LIGAND-BINDING; LIVING ORGANISMS; LOWEST UNOCCUPIED MOLECULAR ORBITALS; MOLECULAR MECHANICS METHOD; MOLECULAR ORBITAL; MOLECULAR ORBITAL METHOD; MOLECULAR SIMULATIONS; MOLECULAR-ORBITAL METHODS; PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR; PHTHALATE; PHTHALATE ESTERS; PHYSIOLOGICAL FUNCTIONING; SPECIFIC INTERACTIONS; STABLE STRUCTURES;

ESTERS;

ADIPIC ACID; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR ALPHA; PHTHALIC ACID; PHTHALIC ACID BENZYL BUTYL ESTER; PHTHALIC ACID BIS(2 ETHYLHEXYL) ESTER; PHTHALIC ACID DIBUTYL ESTER; PHTHALIC ACID DIETHYL ESTER; PLASTICIZER;

AB INITIO CALCULATION; ANIMAL EXPERIMENT; ARTICLE; CONTROLLED STUDY; ELECTROCHEMISTRY; IN VIVO STUDY; LIGAND BINDING; MALE; MOLECULAR MECHANICS; MOUSE; NONHUMAN; PRIORITY JOURNAL; PROTEIN EXPRESSION; PROTEIN INTERACTION; PROTEIN STRUCTURE; SIMULATION;

AMINO ACID SEQUENCE; ANIMALS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ELECTRONS; ESTERS; HUMANS; ISOMERISM; LIGANDS; MICE; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; OXAZOLES; PLASTICIZERS; PPAR ALPHA; PROTEIN STRUCTURE, TERTIARY; THERMODYNAMICS; TYROSINE;

MUS;

EID: 49649111949     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.02.003     Document Type: Article

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