Two- and Three-Dimensional Quantitative Structure-Activity Relationships Studies on a Series of Liver X Receptor Ligands

Honório, Káthia M; Salum, Lívia B; Garratt, Richard C; Polikarpov, Igor; Andricopulo, Adriano D

Two- and Three-Dimensional Quantitative Structure-Activity Relationships Studies on a Series of Liver X Receptor Ligands

Káthia M Honório^{*, 1}, Lívia B Salum², Richard C Garratt², Igor Polikarpov², Adriano D Andricopulo^{*, 2}

¹ Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Av. Arlindo Bettio, 1000, 03828-000, São Paulo, SP, Brazil

² 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

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Identifiers and Pagination:

Year: 2008
Volume: 2
First Page: 87
Last Page: 96
Publisher ID: TOMCJ-2-87
DOI: 10.2174/1874104500802010087

Article History:

Electronic publication date: 7/10/2008
Collection year: 2008

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^* Address correspondence to these authors at the (KMH) Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Av. Arlindo Bettio, 1000, 03828-000, São Paulo, SP, Brazil; Tel: +55 11 3091-1020; E-mail: kmhonorio@usp.br

Liver X receptor (LXR) is an attractive drug target for the development of novel therapeutic agents for the treatment of dyslipidaemia and cholestasis. In the present work, comparative molecular field analysis (CoMFA) and hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of potent LXR ligands. Significant correlation coefficients (CoMFA, r² = 0.98 and q² = 0.69; HQSAR, r² = 0.99 and q² = 0.85) were obtained, indicating the potential of the models for untested compounds. The models were then used to predict the potency of an external test set, and the predicted values obtained from the 2D and 3D models were in good agreement with the experimental results. The final QSAR models, along with the information obtained from 3D steric and electrostatic contour maps and 2D contribution maps should be useful for the design of novel LXR ligands having improved potency.

Keywords: LXR, bioactive ligands, hologram QSAR, CoMFA analyses.

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RESEARCH ARTICLE

Two- and Three-Dimensional Quantitative Structure-Activity Relationships Studies on a Series of Liver X Receptor Ligands

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