Theoretical studies on the interaction of partial agonists with the 5-HT2A receptor

  title={Theoretical studies on the interaction of partial agonists with the 5-HT2A receptor},
  author={M. Silva and R. Heim and A. Stra{\ss}er and S. Elz and S. Dove},
  journal={Journal of Computer-Aided Molecular Design},
  • M. Silva, R. Heim, +2 authors S. Dove
  • Published 2011
  • Chemistry, Medicine, Computer Science
  • Journal of Computer-Aided Molecular Design
  • A series of 51 5-HT2A partial agonistic arylethylamines (primary or benzylamines) from different structural classes (indoles, methoxybenzenes, quinazolinediones) was investigated by fragment regression analysis (FRA), docking and 3D-QSAR approaches. The data, pEC50 values and intrinsic activities (Emax) on rat arteries, show high variability of pEC50 from 4 to 10 and of Emax from 15 to 70%. FRA indicates which substructures affect potency or intrinsic activity. The high contribution of halogens… CONTINUE READING
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