Diazoxide and its Tautomers - A DFT Treatment

Abstract

Diazoxide have several potential effectors that may potentially contribute to cardio protection. It is used to manage symptoms of hypoglycemia that is caused by pancreas cancer, surgery, or other conditions. It also acts as a non-diuretic antihypertensive agent. Diazoxide possessing various tautomeric forms should display variable biological properties depending on its tautomer content. It may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the calculations have been performed within the realm of density functional theory with the constraints of B3LYP/6-311++G(d,p) level. All the tautomers are electronically stable and thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems as well as nucleus-independent chemical shift (NICS) values have been obtained and discussed.