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Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors.
Bioorg Med Chem. 2006 Jan 15; 14(2):516-27.BM

Abstract

Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis, and hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of 52 training set inhibitors of calf spleen purine nucleoside phosphorylase (PNP). Significant cross-validated correlation coefficients (CoMFA, q(2)=0.68; CoMSIA, q(2)=0.66; and HQSAR, q(2)=0.70) were obtained, indicating the potential of the models for untested compounds. The models were then used to predict the inhibitory potency of 16 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results. The final QSAR models along with the information gathered from 3D contour and 2D contribution maps should be useful for the design of novel inhibitors of PNP having improved potency.

Authors+Show Affiliations

Castilho MS
Laboratório de Química Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense 400, 13560-970 São Carlos-SP, Brazil.
Postigo MP
No affiliation info available
de Paula CB
No affiliation info available
Montanari CA
No affiliation info available
Oliva G
No affiliation info available
Andricopulo AD
No affiliation info available

MeSH

Enzyme InhibitorsKineticsModels, MolecularPurine-Nucleoside PhosphorylaseQuantitative Structure-Activity Relationship

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

16203153

Citation

Castilho, Marcelo S., et al. "Two- and Three-dimensional Quantitative Structure-activity Relationships for a Series of Purine Nucleoside Phosphorylase Inhibitors." Bioorganic & Medicinal Chemistry, vol. 14, no. 2, 2006, pp. 516-27.
Castilho MS, Postigo MP, de Paula CB, et al. Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors. Bioorg Med Chem. 2006;14(2):516-27.
Castilho, M. S., Postigo, M. P., de Paula, C. B., Montanari, C. A., Oliva, G., & Andricopulo, A. D. (2006). Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors. Bioorganic & Medicinal Chemistry, 14(2), 516-27.
Castilho MS, et al. Two- and Three-dimensional Quantitative Structure-activity Relationships for a Series of Purine Nucleoside Phosphorylase Inhibitors. Bioorg Med Chem. 2006 Jan 15;14(2):516-27. PubMed PMID: 16203153.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors. AU - Castilho,Marcelo S, AU - Postigo,Matheus P, AU - de Paula,Caroline B V, AU - Montanari,Carlos A, AU - Oliva,Glaucius, AU - Andricopulo,Adriano D, Y1 - 2005/10/03/ PY - 2005/05/03/received PY - 2005/08/16/revised PY - 2005/08/17/accepted PY - 2005/10/6/pubmed PY - 2006/4/7/medline PY - 2005/10/6/entrez SP - 516 EP - 27 JF - Bioorganic & medicinal chemistry JO - Bioorg Med Chem VL - 14 IS - 2 N2 - Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis, and hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of 52 training set inhibitors of calf spleen purine nucleoside phosphorylase (PNP). Significant cross-validated correlation coefficients (CoMFA, q(2)=0.68; CoMSIA, q(2)=0.66; and HQSAR, q(2)=0.70) were obtained, indicating the potential of the models for untested compounds. The models were then used to predict the inhibitory potency of 16 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results. The final QSAR models along with the information gathered from 3D contour and 2D contribution maps should be useful for the design of novel inhibitors of PNP having improved potency. SN - 0968-0896 UR - https://www.unboundmedicine.com/medline/citation/16203153/Two__and_three_dimensional_quantitative_structure_activity_relationships_for_a_series_of_purine_nucleoside_phosphorylase_inhibitors_ DB - PRIME DP - Unbound Medicine ER -