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3D-QSAR studies on malonyl coenzyme A decarboxylase inhibitors.
Bioorg Med Chem. 2007 Jul 01; 15(13):4470-81.BM

Abstract

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of Malonyl Co-A decarboxylase (MCD) inhibitors (Cheng et al. J. Med. Chem.2006, 49, 1517-1525 and Cheng et al. Bioorg. Med. Chem. Lett.2006, 16, 695-700). These inhibitors have shown protective action on the ischemic heart by inhibiting fatty acid oxidation. The CoMFA model produced statistically significant results, with the cross-validated and conventional correlation coefficients being 0.544 and 0.986, respectively. The best results were obtained by combining steric, electrostatic, hydrophobic, and H-bond acceptor fields in CoMSIA, in which case the respective cross-validated and conventional correlation coefficients were 0.551 and 0.918. The predictive ability of CoMFA and CoMSIA, determined using a test set of 24 compounds, gave predictive correlation coefficients of 0.718 and 0.725, respectively. The information obtained from CoMFA and CoMSIA 3D contour maps may be of utility in the design of more potent MCD inhibitors.

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Authors+Show Affiliations

Patel MR
Department of Pharmaceutical Sciences, College of Pharmacy & Allied Health Professions, St. John's University, Jamaica, NY 11439, USA.
Talele TT
No affiliation info available

MeSH

AlgorithmsCarboxy-LyasesEnzyme InhibitorsHydrogen BondingIndicators and ReagentsModels, MolecularQuantitative Structure-Activity RelationshipReproducibility of Results

Pub Type(s)

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

Language

eng

PubMed ID

17482825

Citation

Patel, Maulik R., and Tanaji T. Talele. "3D-QSAR Studies On Malonyl Coenzyme a Decarboxylase Inhibitors." Bioorganic & Medicinal Chemistry, vol. 15, no. 13, 2007, pp. 4470-81.
Patel MR, Talele TT. 3D-QSAR studies on malonyl coenzyme A decarboxylase inhibitors. Bioorg Med Chem. 2007;15(13):4470-81.
Patel, M. R., & Talele, T. T. (2007). 3D-QSAR studies on malonyl coenzyme A decarboxylase inhibitors. Bioorganic & Medicinal Chemistry, 15(13), 4470-81.
Patel MR, Talele TT. 3D-QSAR Studies On Malonyl Coenzyme a Decarboxylase Inhibitors. Bioorg Med Chem. 2007 Jul 1;15(13):4470-81. PubMed PMID: 17482825.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - 3D-QSAR studies on malonyl coenzyme A decarboxylase inhibitors. AU - Patel,Maulik R, AU - Talele,Tanaji T, Y1 - 2007/04/24/ PY - 2006/12/08/received PY - 2007/04/09/revised PY - 2007/04/15/accepted PY - 2007/5/8/pubmed PY - 2007/8/19/medline PY - 2007/5/8/entrez SP - 4470 EP - 81 JF - Bioorganic & medicinal chemistry JO - Bioorg Med Chem VL - 15 IS - 13 N2 - Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of Malonyl Co-A decarboxylase (MCD) inhibitors (Cheng et al. J. Med. Chem.2006, 49, 1517-1525 and Cheng et al. Bioorg. Med. Chem. Lett.2006, 16, 695-700). These inhibitors have shown protective action on the ischemic heart by inhibiting fatty acid oxidation. The CoMFA model produced statistically significant results, with the cross-validated and conventional correlation coefficients being 0.544 and 0.986, respectively. The best results were obtained by combining steric, electrostatic, hydrophobic, and H-bond acceptor fields in CoMSIA, in which case the respective cross-validated and conventional correlation coefficients were 0.551 and 0.918. The predictive ability of CoMFA and CoMSIA, determined using a test set of 24 compounds, gave predictive correlation coefficients of 0.718 and 0.725, respectively. The information obtained from CoMFA and CoMSIA 3D contour maps may be of utility in the design of more potent MCD inhibitors. SN - 0968-0896 UR - https://www.unboundmedicine.com/medline/citation/17482825/3D_QSAR_studies_on_malonyl_coenzyme_A_decarboxylase_inhibitors_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0968-0896(07)00342-2 DB - PRIME DP - Unbound Medicine ER -