RESUMO
The GEometry, Topology and Atom-Weights AssemblY approach has been applied to the study of the A(2A) adenosine receptors agonist effect of 29 adenosine analogues: N(6)-arylcarbamoyl, 2-arylalkynyl-N(6)-arylcarbamoyl, and N(6)-carboxamido derivatives. A model able to describe more than 77% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, no one of four different approaches, including the use of Topological, Galvez Topological Charges indexes, Geometrical and WHIM descriptors were able to explain more than 70% of the variance in the mentioned property with the same number of variables in the equation.
Assuntos
Agonistas do Receptor A2 de Adenosina , Modelos Teóricos , Adenosina/análogos & derivados , Animais , Simulação por Computador , Modelos Moleculares , Relação Quantitativa Estrutura-Atividade , RatosRESUMO
A new class of 1,2-disubstituted carbocyclic nucleosides of MECA and NECA analogues was synthesized in good yield starting from (+/-) 6-azabicyclo[3.2.0]heptan-7-one.
Assuntos
Adenosina-5'-(N-etilcarboxamida)/análogos & derivados , Adenosina-5'-(N-etilcarboxamida)/síntese química , Adenosina/análogos & derivados , Adenosina/síntese química , Agonistas do Receptor Purinérgico P1 , Adenosina/química , Indicadores e Reagentes , Modelos Moleculares , Conformação Molecular , Purinas/síntese químicaRESUMO
A series of 1,2-disubstituted carbonucleoside analogues of pyrimidine and 5-halopyrimidines with the unsaturated carbocycle cyclopentene was synthesized. AIM theory was applied to analyse the conformational and electronic effects of 5-halogenation.
