Docking studies on PARP-1 inhibitors: Insights into the role of a binding pocket water molecule

Bioorganic and Medicinal Chemistry

Volumn 13, Issue 4, 2005, Pages 1151-1157

  Bellocchi, Daniele ^a   Macchiarulo, Antonio ^a   Costantino, Gabriele ^a   Pellicciari, Roberto ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

Author keywords

Desolvation energy; Docking; PARP; Structural water

Indexed keywords

8 HYDROXY 2 METHYL 4(3H) QUINAZOLINONE; FR 257517; NICOTINAMIDE ADENINE DINUCLEOTIDE ADENOSINE DIPHOSPHATE RIBOSYLTRANSFERASE; NICOTINAMIDE ADENINE DINUCLEOTIDE ADENOSINE DIPHOSPHATE RIBOSYLTRANSFERASE 1; NICOTINAMIDE ADENINE DINUCLEOTIDE ADENOSINE DIPHOSPHATE RIBOSYLTRANSFERASE INHIBITOR; NU 1098; PD 128763; UNCLASSIFIED DRUG; WATER;

ARTICLE; CRYSTAL STRUCTURE; DRUG BINDING; DRUG BINDING SITE; DRUG STRUCTURE; ENZYME ACTIVE SITE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

CATALYTIC DOMAIN; ENZYME INHIBITORS; MODELS, MOLECULAR; POLY(ADP-RIBOSE) POLYMERASES; PROTEIN CONFORMATION; WATER;

EID: 12844260196     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2004.11.024     Document Type: Article

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