Docking and binding free energy calculations of sirtuin inhibitors

European Journal of Medicinal Chemistry

Volumn 93, Issue , 2015, Pages 584-598

  Karaman, Berin ^a   Sippl, Wolfgang ^a  

^a MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

Author keywords

MM GBSA; MM PBSA; Sirtuin; Virtual screening

Indexed keywords

33 THIENO[3,2 D]PYRIMIDINE 6 CARBOXAMIDE; AMIDE; PROTEIN INHIBITOR; SIRTUIN; SIRTUIN 1; SIRTUIN 2; SIRTUIN 3; UNCLASSIFIED DRUG; HISTONE DEACETYLASE INHIBITOR; PROTEIN BINDING;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ENERGY; ENTROPY; HYDROGEN BOND; IN VITRO STUDY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTEIN CONFORMATION; PROTEIN STRUCTURE; ANTAGONISTS AND INHIBITORS; CHEMISTRY; HUMAN; METABOLISM;

ENTROPY; HISTONE DEACETYLASE INHIBITORS; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; SIRTUINS;

EID: 84924248243     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2015.02.045     Document Type: Article

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