Structure-based calculation of binding affinities of α2A- adrenoceptor agonists

Balázs Balogh, Csaba Hetényi, Miklós György Keseru, Péter Mátyus

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

(Figure Presented) An atomic resolution structure of α2a- adrenoceptor was constructed and 15 known agonists were docked into the optimized model and experimental binding free energies were estimated. The figure shows the binding of the agonist clonidine (sticks) to the core binding pocket of the adrenoceptor (blue cartoon, key residues are marked with sticks).

Original languageEnglish
Pages (from-to)801-805
Number of pages5
JournalChemMedChem
Volume2
Issue number6
DOIs
Publication statusPublished - Jun 11 2007

Keywords

  • Alpha-adrenerg receptor
  • Docking
  • Free energy
  • Homology modeling
  • QSAR

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Pharmacology
  • Drug Discovery
  • Pharmacology, Toxicology and Pharmaceutics(all)
  • Organic Chemistry

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