Estudio comparativo de metodos de calculo empleados en el analisis conformacional de moleculas de interes farmacologico

F SUVIRE; ENRIZ R D; E.A.JAUREGUI

ACTA FARM. BONAERENSE

COLEGIO FARMACEUTICOS PROVINCIA DE BUENOS AIRES

Lugar: Buenos Aires; Año: 1995 vol. 14 p. 237 - 247

0326-2383

Comparative Study of Calculation Methods used in the ConformationalAnalysis of Molecules with Pharmacological Interest". A comparative conformationalstudy of biologically active molecules (histamine, cx(R), ~(S) dimetilhistamine arid anfetarninewas carried out using different calculation methods. Also, a discussion about theurility of different calculation techniques used in molecular modeling was included in thepresent report. The above analysis was carried out taken into account the calculation timerequired with respect to the quality of information obtained. Our results indicate that verysunple molecular mechanic calculations may be useful in the general conformational studyof biological molecules, giving results clase related with those obtained from AMI or abin itzo 3-210, 4-310 calculations. However, ab initio calculations appears to be esentials inthose cases in which a precise description about rotational barriers and interconversionamoung the different conformers are necesary