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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.
Subject(s)
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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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