PMID: 9005436Feb 1, 1996Paper

Molecular modelling of UH-301 and 5-HT(1a) receptor interactions

Protein Engineering
I SylteS G Dahl

Abstract

A three-dimensional model of the human 5-HT(1a) receptor was constructed by molecular modelling, and the molecular and electronic structures of (R)- and (S)-5-fluoro-8-hydroxy-2-(dipropylamino)tetralin (UH-301) and of (R)- and (S)-8-hydroxy-2-(dipropylamino)tetralin (8-OH-DPAT) were examined by molecular mechanics and quantum mechanics calculations and molecular dynamics simulations. The receptor model has seven transmembrane alpha-helices (TMHs), organized according to a projection map of visual rhodopsin, and includes all loops between helices and the N- and C-terminal parts. Interactions of UH-301 and 8-OH-DPAT with the 5-HT(1a) receptor were examined by molecular dynamics simulations and energy minimization of receptor-ligand complexes. 8-OH-DPAT had lower electrostatic potentials around the hydroxyl group and stronger hydrogen bonding to the receptor model than had UH-301. The simulations indicated that the 5-HT(1a) receptor agonists, (R)- and (S)-8-OH-DPAT and (R)-UH-301, interacted with the receptor at a site closer to Asp82 in TMH2 than did (S)-UH-301, which is a 5-HT1a receptor antagonist. Simulations of receptor-ligand complexes indicated that Asp82, Asp116, Serl99, Thr2OO and Ile385 are essential for binding of both ...Continue Reading

Citations

Apr 3, 2001·European Journal of Pharmacology·I SylteS G Dahl
Sep 7, 2000·Brain Research Bulletin·K G Harikumar, A Chattopadhyay
Feb 5, 2000·Bioorganic & Medicinal Chemistry·I SylteS G Dahl
Jul 1, 1997·The Journal of Pharmacy and Pharmacology·I SylteO Edvardsen
Nov 20, 1998·FEBS Letters·K G Harikumar, A Chattopadhyay
Oct 24, 2018·International Journal of Molecular Sciences·Jarosław WaloryZdzisław Chilmonczyk
Jul 17, 2009·The Journal of Pharmacology and Experimental Therapeutics·Didier CussacPeter Heusler
Sep 23, 2003·Journal of Chemical Information and Computer Sciences·Michele SeeberFrancesca Fanelli
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Parijat SarkarAmitabha Chattopadhyay
Sep 15, 2005·Chemical Reviews·Francesca Fanelli, Pier G De Benedetti

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