Interaction of zinc cation with captopril – A DFT treatment
Abstract
Zinc has a great potential value in human metabolism. Zinc cation incorporates in many enzyme structures. Captopril is an antihypertensive medicine whose hypotensive activity may result from an inhibitory action on renin-angiotensin system. Presently, interaction of zinc cation with captopril has been considered within the constraints of density functional theory at the level of B3LYP/6-31+G(d). The collected data have revealed that the optimized structures of the species considered have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Some electron population has been transferred to the zinc cation and its initial formal charge is no longer +2. On the other hand, doubly charged captopril cation decomposes. Various structural and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra.
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