Binding free energies of inhibitors to iron porphyrin complex as a model for Cytochrome P450

Biopolymers

Volumn 97, Issue 4, 2012, Pages 219-228

  Lee, Joo Yun ^a,b   Kang, Nam Sook ^b,c   Kang, Young Kee ^a  

^a Chungbuk National University   (South Korea)

^b Korea Research Institute of Chemical Technology   (South Korea)

^c Chungnam National University   (South Korea)

Author keywords

cytochrome P450 3A4; density functional calculations; inhibitor binding free energies; solvation free energies; theozymes

Indexed keywords

BINDING FREE ENERGY; CYTOCHROME P450-3A4; DENSITY-FUNCTIONAL CALCULATIONS; SOLVATION FREE ENERGIES; THEOZYMES;

BIOCHEMISTRY; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; FREE ENERGY; GALLIUM; GASES; IRON COMPOUNDS; PORPHYRINS; SOLVATION;

BINDING ENERGY;

2 ANILINOPYRIDINE; CHLOROQUINE; CLOTRIMAZOLE; CYTOCHROME P450; CYTOCHROME P450 3A4; ECONAZOLE; FERRIC ION; FLUCONAZOLE; HEME; IRON; KETOCONAZOLE; METHYL GROUP; METHYL MERCAPTIDE S; METYRAPONE; MICONAZOLE; NITROGEN; OMEPRAZOLE; OXYGEN; PIROXICAM; PORPHYRIN; PROPICONAZOLE; PYRIDINE; SULFAMETHIZOLE; TAZANOLAST; THIOPERAMIDE; TIMOPRAZOLE; TRIADIMEFON; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; COMPLEX FORMATION; CORRELATION COEFFICIENT; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; IC 50; LIGAND BINDING; LIPOPHILICITY; SOLVATION;

BIOPHYSICS; CLOTRIMAZOLE; CYTOCHROME P-450 CYP3A; ECONAZOLE; ENZYME INHIBITORS; HEME; HUMANS; IRON; MODELS, MOLECULAR; MOLECULAR MIMICRY; PIROXICAM; PORPHYRINS; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; WATER; XENOBIOTICS;

EID: 84856211828     PISSN: 00063525     EISSN: 10970282     Source Type: Journal    
DOI: 10.1002/bip.22009     Document Type: Article

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