3D QSAR analysis of novel 5-HT(1A) receptor ligands

A. P. Borosy, M. Morvay, P. Mátyus

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

In an effort to develop a quantitative ligand-binding model for 5- HT(1A) receptors, a pharmacophore mapping procedure, DIStance COmparison (DISCO) was used to identify structural features that are common in a novel set of pyridazinothiazepines and pyridazinooxazepines with moderate-to-high affinity to 5-HT(1A)-receptors. The pharmacophore thus obtained provided a good starting point for a Comparative Molecular Field Analysis (CoMFA) study. The CoMFA gave acceptable statistical measure (R(CV)/2 = 0.52 by using six latent variables, whereas it afforded a noncross-validated R2 value of 1.00). Predictability of our model was tested by a separated prediction set of four compounds, for them the relative deviations between calculated and measured biological activity values did not exceed 10%.

Original languageEnglish
Pages (from-to)239-252
Number of pages14
JournalChemometrics and Intelligent Laboratory Systems
Volume47
Issue number2
DOIs
Publication statusPublished - May 17 1999

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Keywords

  • CoMFA
  • Conformational analysis
  • DISCO
  • Novel 5-HT(1A) receptor ligands
  • Pyridazines

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications

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