Receptor-based QSAR studies of non-peptide human oxytocin receptor antagonists

Balázs Jójárt, Árpád Márki

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

In the present study, QSAR calculations were performed on the receptor-based alignment of 58 non-peptide human oxytocin receptor antagonists. With the aid of different scoring functions (AutoDock 3.05 built-in and X-Score 1.2) the evolved receptor-ligand complexes were characterized. By means of various datasets it was confirmed that the scoring functions were not capable to predict the biological activity correctly in compounds containing a rigid derivative in the variable region. To improve the pKi prediction 3D-QSAR calculation was performed. The regions related to the biological activity were determined by using cross-validated r2(q2)-guided region selection (q2-GRS) method. The predictive power of the CoMFA model [rpred2 = 0.89, q2(LMO, five groups) = 0.695 ± 0.034] allowed prediction of the biological activities of newly synthesized compounds and confirmed the receptor-based alignment.

Original languageEnglish
Pages (from-to)711-720
Number of pages10
JournalJournal of Molecular Graphics and Modelling
Volume25
Issue number5
DOIs
Publication statusPublished - Jan 1 2007

Keywords

  • Benzoxazinone antagonists
  • CoMFA with q-GRS
  • Human oxytocin receptor
  • Receptor-based QSAR
  • Scoring function

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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