Construction of pharmacophore model of PARP-1 inhibitor / 药学学报
Acta Pharmaceutica Sinica
;
(12): 279-285, 2007.
Article
in Chinese
| WPRIM
| ID: wpr-281907
ABSTRACT
To construct the pharmacophore model of the poly (ADP-ribose) polymerase-1 inhibitor and to investigate the possible inhibitory mechanisms, ten pharmacophore models of PARP-1 inhibitor were established from the training set of thirty-eight PARP-1 inhibitors with conformer analysis and pharmacophore mapping by using the Catalyst software. Based on the mechanism of action and the known structure-activity relationship of PARP-1 inhibitor, an optimal pharmacophore model including two hydrogen-bonding acceptors and two aromatic hydrophobic core was confirmed. The reliability of the optimal pharmacophore model is preferably with RMS = 0.46, Correl = 0.91, Weight = 2.06, and Config = 15.97. This pharmacophore model not only provided some information about the interaction between enzyme and compound, but also showed excellent forecast ability and contributes to design the PARP-1 inhibitors with undiscovered structure.
Full text:
Available
Index:
WPRIM (Western Pacific)
Main subject:
Pharmacology
/
Protein Conformation
/
Drug Design
/
Molecular Structure
/
Models, Molecular
/
Chemistry
/
Poly(ADP-ribose) Polymerases
/
Computer-Aided Design
/
Enzyme Inhibitors
/
Poly(ADP-ribose) Polymerase Inhibitors
Language:
Chinese
Journal:
Acta Pharmaceutica Sinica
Year:
2007
Type:
Article
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