Molecular docking and molecular dynamics simulation studies of Trypanosoma cruzi triosephosphate isomerase inhibitors. Insights into the inhibition mechanism and selectivity

Journal of Molecular Graphics and Modelling

Volumn 58, Issue , 2015, Pages 40-49

  Minini, Lucía ^a   Álvarez, Guzmán ^a   González, Mercedes ^a   Cerecetto, Hugo ^a   Merlino, Alicia ^a  

^a UNIVERSIDAD DE LA REPÚBLICA   (Uruguay)

Author keywords

Dimer disrupting inhibitors; Molecular docking; Molecular dynamics; Rational drug design; Selective; TcTIM inhibitors

Indexed keywords

BINDING ENERGY; CONFORMATIONS; DRUG DELIVERY; ENZYME ACTIVITY; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR MODELING;

CONFORMATIONAL FLEXIBILITY; INHIBITION MECHANISMS; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; RATIONAL DRUG DESIGNS; SELECTIVE; TRIOSEPHOSPHATE ISOMERASE; TRIOSEPHOSPHATE ISOMERASE INHIBITORS;

DIMERS;

1,2,4 THIADIAZOLE DERIVATIVE; PHENAZINE; THIADIAZINE DERIVATIVE; TRIOSEPHOSPHATE ISOMERASE; ENZYME INHIBITOR; PHENAZINE DERIVATIVE; THIADIAZOLE DERIVATIVE;

ALLOSTERISM; ARTICLE; CONFORMATIONAL TRANSITION; DRUG BINDING; DRUG BINDING SITE; DRUG SELECTIVITY; ENZYME CONFORMATION; ENZYME INHIBITION; ENZYME INHIBITOR COMPLEX; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; PROTEIN CONFORMATION; TRYPANOSOMA CRUZI; ANTAGONISTS AND INHIBITORS; CHEMISTRY; DRUG DESIGN; ENZYME ACTIVE SITE; ENZYMOLOGY; METABOLISM;

HOMO SAPIENS; TRYPANOSOMA CRUZI;

CATALYTIC DOMAIN; DRUG DESIGN; ENZYME INHIBITORS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PHENAZINES; THIADIAZINES; THIADIAZOLES; TRIOSE-PHOSPHATE ISOMERASE; TRYPANOSOMA CRUZI;

EID: 84925587951     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2015.02.002     Document Type: Article

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