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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

School of Pharmacy, Huazhong University of Science and Technology, Wuhan 430030, China.No affiliation info availableNo affiliation info available

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 -