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QSAR and proteo-chemometric analysis of the interaction of a series of organic compounds with melanocortin receptor subtypes

Journal of Medicinal Chemistry, ISSN: 0022-2623, Vol: 46, Issue: 13, Page: 2572-2579
2003
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Article Description

We have created quantitative structure-activity relationship (QSAR) models describing the interaction of a series of 54 organic compounds with four melanocortin (MC) receptor subtypes, MC, MC, MC, and MC. In addition to traditional QSAR analysis, we applied our recently developed proteo-chemometrics approach. Proteo-chemometrics is based on the combined analysis of series of receptors and ligands, wherein descriptions of ligands, proteins, and socalled ligand - protein cross-terms are correlated with interaction activities. The compounds were characterized by structural descriptors, including three-dimensional grid-independent descriptors (GRINDs), topological descriptors, and geometrical descriptors. Description of receptors was obtained by computing the receptors' amino acid sequence identities. Both the QSAR and proteo-chemometrics approaches resulted in models with essentially the same statistical significance: the cross-validated correlation coefficient q for the proteo-chemometric model being 0.71, while for the QSAR models the qs were 0.75, 0.68, 0.63, and 0.71 for the MC, MC receptor, respectively. However, the proteo-chemometrics modeling provided more detailed information about receptor-ligand interactions and determinants for receptor subtype selectivity than did QSAR.

Bibliographic Details

Lapinsh, Maris; Prusis, Peteris; Mutule, Ilze; Mutulis, Felikss; Wikberg, Jarl E S

American Chemical Society (ACS)

Biochemistry, Genetics and Molecular Biology; Pharmacology, Toxicology and Pharmaceutics

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