Computational investigation of the binding mode of bis(hydroxylphenyl) arenes in 17β-HSD1: Molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 9, 2011, Pages 795-811

  Negri, Matthias ^a   Recanatini, Maurizio ^b   Hartmann, Rolf W ^a  

^a SAARLAND UNIVERSITY   (Germany)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

17 HSD1 inhibitors; Binding free energy; DFT; Docking; MD simulations; MEP; MM PBSA

Indexed keywords

BINDING ENERGY; BIOCHEMISTRY; CALCULATIONS; COMPUTATIONAL CHEMISTRY; DESIGN FOR TESTABILITY; ENZYMES; FREE ENERGY; MOLECULAR DYNAMICS;

17Β-HYDROXYSTEROID DEHYDROGENASE TYPE 1 INHIBITOR; BINDING FREE ENERGY; BINDING MODES; DFT; DOCKING; HYDROXYSTEROID DEHYDROGENASE; MD SIMULATION; MEP; MM-PBSA; OESTROGENS;

DISEASES;

17BETA HYDROXYSTEROID DEHYDROGENASE TYPE 1; BIS(HYDROXYLPHENYL)ARENE; OXIDOREDUCTASE INHIBITOR; REDUCED NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE; TESTOSTERONE 17BETA DEHYDROGENASE; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; BINDING SITE; COMPLEX FORMATION; CONTROLLED STUDY; DRUG DETERMINATION; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME CONFORMATION; ENZYME INHIBITION; ENZYME STABILITY; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN INTERACTION; PROTEIN TARGETING; STEROID BINDING; STRUCTURE ACTIVITY RELATION;

EID: 80054910315     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9464-7     Document Type: Article

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