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[Construction of pharmacophore model of PARP-1 inhibitor].
Yao Xue Xue Bao. 2007 Mar; 42(3):279-85.YX

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.

Authors+Show Affiliations

Zhang WT
School of Pharmacy, Huazhong University of Science and Technology, Wuhan 430030, China.
Yan H
No affiliation info available
Jiang FC
No affiliation info available

MeSH

Computer-Aided DesignDrug DesignEnzyme InhibitorsModels, MolecularMolecular StructurePoly (ADP-Ribose) Polymerase-1Poly(ADP-ribose) Polymerase InhibitorsPoly(ADP-ribose) PolymerasesProtein Conformation

Pub Type(s)

Journal Article

Language

chi

PubMed ID

17520827

Citation

Zhang, Wen-Ting, et al. "[Construction of Pharmacophore Model of PARP-1 Inhibitor]." Yao Xue Xue Bao = Acta Pharmaceutica Sinica, vol. 42, no. 3, 2007, pp. 279-85.
Zhang WT, Yan H, Jiang FC. [Construction of pharmacophore model of PARP-1 inhibitor]. Yao Xue Xue Bao. 2007;42(3):279-85.
Zhang, W. T., Yan, H., & Jiang, F. C. (2007). [Construction of pharmacophore model of PARP-1 inhibitor]. Yao Xue Xue Bao = Acta Pharmaceutica Sinica, 42(3), 279-85.
Zhang WT, Yan H, Jiang FC. [Construction of Pharmacophore Model of PARP-1 Inhibitor]. Yao Xue Xue Bao. 2007;42(3):279-85. PubMed PMID: 17520827.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - [Construction of pharmacophore model of PARP-1 inhibitor]. AU - Zhang,Wen-Ting, AU - Yan,Hao, AU - Jiang,Feng-Chao, PY - 2007/5/25/pubmed PY - 2008/7/18/medline PY - 2007/5/25/entrez SP - 279 EP - 85 JF - Yao xue xue bao = Acta pharmaceutica Sinica JO - Yao Xue Xue Bao VL - 42 IS - 3 N2 - 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. SN - 0513-4870 UR - https://www.unboundmedicine.com/medline/citation/17520827/[Construction_of_pharmacophore_model_of_PARP_1_inhibitor]_ L2 - https://antibodies.cancer.gov/detail/CPTC-PARP1-1 DB - PRIME DP - Unbound Medicine ER -