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The role of stacking interactions in clonidine binding

Content Provider	Springer Nature Link
Author	Shchegolev, B. F. Shlyakhto, E. V. Khrustaleva, R. S. Katina, I. E. Tsyrlin, V. A.
Copyright Year	2007
Abstract	Stacking interactions of the clonidine aromatic ring with that of Phe or Tyr in the α$_{2}$-adrenoreceptor and Tyr in the tetrodotoxin-resistant sodium channel pore have been studied. Ab initio quantum-chemical calculations for a model system of two parallel aromatic rings have been performed with the GAMESS software using the 6-31G* basis set in the framework of the second-order Muller-Plesset perturbation theory with full geometry optimization without symmetry constraints. The parallel shifted conformation of two aromatic rings was found to be energetically most favorable. The 2′,6′-chlorination of one of the benzene rings enhances the stacking interaction, somewhat increases the shift of these rings, and possibly improves the hypotensive and analgesic functions of clonidine owing to an increase in the binding energy. The 4-fluorination of the clonidine ring can increase its analgesic effect but practically excludes its hypotensive activity.
Starting Page	527
Ending Page	531
Page Count	5
File Format	PDF
ISSN	00063509
Journal	Biophysics
Volume Number	52
Issue Number	6
e-ISSN	15556654
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2008-05-31
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	clonidine adrenergic receptor analgesia stacking interaction quantum-chemical calculations Biophysics/Biomedical Physics
Content Type	Text
Resource Type	Article
Subject	Biophysics

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