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Paper Information

Journal:   IRANIAN INTERNATIONAL JOURNAL OF SCIENCE   Fall 2003 , Volume 4 , Number 2; Page(s) 151 To 164.
 
Paper: 

A ZINDO/1 STUDY OF THE CANNABINOID-MEDIATED INHIBITION OF ADENYLYL CYCLASE

 
 
Author(s):  JERIA J.S.G., MORALES F.S., GUTIERREZ G.L.
 
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Abstract: 
We present here the results of a formal structure-property relationship study carried out for CB__1, - and CB__2 -mediated inhibition of adenylyl cyclase (ADC) by a group of classical cannabinoid derivatives. The wave function was calculated with Zerners ZINDO/1 method. Several reactivity indices were calculated from the wave function for a molecular skeleton common to all the molecules. Multiple regression analysis was employed to find the best equation for each case. We found that: (1). the variation of the cannabinoid-mediated inhibition of ADC is related to the variation of a definite set of molecular reactivity indices, (2). the internal molecular orbitals are extremely important in regulating the cannabinoid-receptor interaction, and (3). the mechanism for the cannabinoid-mediated inhibition of ADC is different for each receptor, involving electrostatic interactions, electron transfer and geometrical substituent effects.
 
Keyword(s): ZINDO/1, CANNABINOIDS, STRUCTURE-ACTIVITY RELATIONSHIPS, ADENYLYL CYCLASE INHIBITION, CB__1 RECEPTOR, CB__2 RECEPTOR.
 
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