Deciphering the GPER/GPR30-agonist and antagonists interactions using molecular modeling studies, molecular dynamics, and docking simulations

Journal of Biomolecular Structure and Dynamics

Volumn 33, Issue 10, 2015, Pages 2161-2172

  Mendez Luna D ^a   Martinez Archundia M ^a   Maroun, Rachid C ^b   Ceballos Reyes, G ^a   Fragoso Vazquez M J ^a   Gonzalez Juarez D E ^a   Correa Basurto, J ^a  

^a INSTITUTO POLITÉCNICO NACIONAL   (Mexico)

^b UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

Author keywords

GPR30; GPR30 docking; ligand recognition; molecular dynamics simulations

Indexed keywords

ESTRADIOL; ESTROGEN RECEPTOR ANTAGONIST; FULVESTRANT; G PROTEIN COUPLED RECEPTOR 30; G1 LIGAND; G15 LIGAND; G36 LIGAND; HORMONE RECEPTOR STIMULATING AGENT; LIGAND; TAMOXIFEN; UNCLASSIFIED DRUG; 1,3 BENZODIOXOLE DERIVATIVE; 4-(6-BROMO-1,3-BENZODIOXOL-5-YL)-3A,4,5,9B-3H-CYCLOPENTA(C)QUINOLINE; ESTROGEN RECEPTOR; G PROTEIN COUPLED RECEPTOR; G36 COMPOUND; GPER PROTEIN, HUMAN; PROTEIN BINDING; QUINOLINE DERIVATIVE;

ARTICLE; BINDING AFFINITY; DISULFIDE BOND; DRUG BINDING SITE; DRUG PROTEIN BINDING; DRUG STRUCTURE; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; STRUCTURE ANALYSIS; THEORETICAL STUDY; AGONISTS; ANALOGS AND DERIVATIVES; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; HUMAN; MOLECULAR GENETICS; PROTEIN MOTIF; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; THERMODYNAMICS;

AMINO ACID MOTIFS; BENZODIOXOLES; BINDING SITES; ESTRADIOL; HUMANS; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; QUINOLINES; RECEPTORS, ESTROGEN; RECEPTORS, G-PROTEIN-COUPLED; TAMOXIFEN; THERMODYNAMICS;

EID: 84938977308     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2014.994102     Document Type: Article

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