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|Type:||Artigo de periódico|
|Title:||CONFORMATIONAL-ANALYSIS OF THE 1,4-DIHYDROPYRIDINES LINKING THE STRUCTURAL ASPECTS TO THE BIOLOGICAL BINDING EVENT - A STUDY OF THE RECEPTOR-SITE CONFORMATION|
|Abstract:||A conformational analysis involving a set of 45 2,6-dimethyl-3,5-dicarbomethoxy-4-X-phenyl-1,4-dihydropyridine derivatives was performed. The potential energy surfaces of the rotation of the phenyl ring around the pyridine ring were constructed for each compound. These were arranged in groups of five in descending order of biological activity. The energy level below 99% of the molecular population for each molecule was super-imposed on those groups. The conformationally stable regions permitted to this molecular population were found and compared. The analysis of each group of potential energy surfaces thus constructed revealed that in the biologically active conformation the phenyl ring bisects the pyridine ring and the ortho/meta phenyl substituents are spatially away from the pyridine ring.|
|Editor:||Elsevier Science Bv|
|Appears in Collections:||Artigos e Materiais de Revistas Científicas - Unicamp|
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