Energy-optimised pharmacophore approach to identify potential hotspots during inhibition of class II HDAC isoforms

Journal of Biomolecular Structure and Dynamics

Volumn 33, Issue 2, 2015, Pages 374-387

  Ganai, Shabir Ahmad ^a   Shanmugam, Karthi ^a   Mahadevan, Vijayalakshmi ^a  

^a SASTRA UNIVERSITY   (India)

Author keywords

energy optimised pharmacophore; histone deacetylase inhibitor; histone deacetylases; molecular docking; molecular mechanics generalised born surface area

Indexed keywords

6 (1,3 DIOXO 1H,3H BENZO[DE]ISOQUINOLIN 2 YL) N HYDROXYHEXANAMIDE; ABEXINOSTAT; BUTYRIC ACID; DACINOSTAT; ENTINOSTAT; GIVINOSTAT; HC TOXIN; HISTONE DEACETYLASE 10; HISTONE DEACETYLASE 4; HISTONE DEACETYLASE 5; HISTONE DEACETYLASE 6; HISTONE DEACETYLASE 7; HISTONE DEACETYLASE 9; HISTONE DEACETYLASE INHIBITOR; MOCETINOSTAT; NK 57; PANOBINOSTAT; PHENYL BUTYRATE; PYROXAMIDE; ROMIDEPSIN; TACEDINALINE; TRICHOSTATIN A; TUBACIN; UNCLASSIFIED DRUG; VALPROIC ACID; VORINOSTAT; HISTONE DEACETYLASE; PROTEIN BINDING;

ARTICLE; BINDING FREE ENERGY; CALCULATION; COMPLEX FORMATION; COMPUTER MODEL; CONTROLLED STUDY; ENERGY; ENERGY OPTIMISED PHARMACOPHORE; ENZYME INHIBITION; ENZYME INHIBITOR INTERACTION; IC50; MOLECULAR DOCKING; MOLECULAR MECHANICS GENERALISED BORN SURFACE AREA; PHARMACOPHORE; PREDICTION; CHEMISTRY; ENZYME ACTIVE SITE; HUMAN; HYDROGEN BOND; THERMODYNAMICS;

CATALYTIC DOMAIN; HISTONE DEACETYLASE INHIBITORS; HISTONE DEACETYLASES; HUMANS; HYDROGEN BONDING; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; THERMODYNAMICS;

EID: 84914158092     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2013.879073     Document Type: Article

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