Two- and three-dimensional quantitative structure-activity relationships studies on a series of liver x receptor ligands.

ABSTRACT: 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, r(2) = 0.98 and q(2) = 0.69; HQSAR, r(2) = 0.99 and q(2) = 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 elec

SUBMITTER: Honorio KM 

PROVIDER: S-EPMC2709468 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature