Theoretical study by gaussian of some molecular properties of the benzodiazepine derivatives

Abstract

1,5-benzodiazepin-2,4-dione is not a planar molecule, in which the structure is in three dimensions composed of a six membered phenyl ring condensed with a seven membered heterocyclic (compound 1). We were interested by the molecular properties of these compounds because several publications recently indicated that some benzodiazepine derivatives have been studied because of their biological activity as carcinostatic compounds and were highly effective for the relief of anxiety. They have a lower potential for addiction than many other drugs that were used earlier and are less likely to cause death or serious, lasting harm when taken in overdoses. There are now several dozen benzodiazepine drugs in clinical use worldwide, although use has become less popular because of side effects, including dependence. The various compounds appear to differ primarily in their pharmacokinetics, that is, the speed with which they are taken up and eliminated by the body, rather than in differences in their clinical effects. This pharmacological interest has motivated the search for methods of synthesis of substituted benzodiazepines. Because of this pharmacological interest, and in absence of fundamental spectroscopic data in the literature on these compounds, we considered it useful in this work to discuss some of their molecular properties of potential interest. These last could explore of advantage the reactivity and the mechanisms implying the part of benzodiazepine in the biological systems like those mentioned above. For this purpose, we studied in terms of information by the method of Gaussian the molecular properties of benzodiazepine 1 oneself as well as its four derivatives: the 3-chloro-benzodiazepine 2, the 3-methyl-benzodiazepine 3, the 7-methyle-benzodiazepine 4 and the 7,11-dimethylbenzodiazepine 5.