Interaction of captopril with cations of Mg and Ca – A DFT treatment
Abstract
Captopril is an antihypertensive medicine whose hypotensive activity may result from an inhibitory action on renin-angiotensin system. Presently, captopril and its composites consisting of dications of magnesium and calcium have been investigated thoroughly within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The cations considered are important functions in human metabolism. Therefore, their interactions with captopril, at the molecular level have been thought that might enlighten some chemical facts. The collected data have revealed that the optimized structures of them have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra.
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Heel, R. C., Brogden, R. N., Speight, T. M., & Avery, G. S. (1980). Captopril: A preliminary review of its pharmacological properties and therapeutic efficacy. Drugs, 20(6), 409–452. https://doi.org/10.2165/00003495-198020060-00001
Benowitz, N. L., & Bourne, H. R. (1984). Antihypertensive agents. In B. G. Katzung (Ed.), Basic and clinical pharmacology (2nd ed., pp. 134–153). Lange Medical Publications.
Frohlich, E. D., Cooper, R. A., & Lewis, E. J. (1984). Review of the overall experience of captopril in hypertension. Archives of Internal Medicine, 144(7), 1441–1444. https://doi.org/10.1001/archinte.1984.00350190137023
Fouad, A. A., Al-Mulhim, A. S., Jresat, I., & Morsy, M. A. (2013). Protective effects of captopril in diabetic rats exposed to ischemia/reperfusion renal injury. Journal of Pharmacy and Pharmacology, 65(2), 243–252. https://doi.org/10.1111/j.2042-7158.2012.01585.x
Nagasawa, T. H., Khan, M. A., & Imig, J. D. (2012). Captopril attenuates hypertension and renal injury induced by the vascular endothelial growth factor inhibitor sorafenib. Clinical and Experimental Pharmacology and Physiology, 39(5), 454–461. https://doi.org/10.1111/j.1440-1681.2012.05699.x
Dondi, M., Franchi, R., Levorato, M., Zuccala, A., Gaggi, R., Mirelli, M., Stella, A., Marchetta, F., Losinno, F., & Monetti, N. (1989). Evaluation of hypertensive patients by means of captopril enhanced renal scintigraphy with technetium-99m DTPA. Journal of Nuclear Medicine, 30(5), 615–621.
Geyskes, G. G., Oei, H. Y., Puylaert, C. B., & Mees, E. J. (1987). Renovascular hypertension identified by captopril-induced changes in the renogram. Hypertension, 9(5), 451–458. https://doi.org/10.1161/01.hyp.9.5.451
Mann, S. J., Pickering, T. G., Sos, T. A., Uzzo, R. G., Sarkar, S., Friend, K., Rackson, M. E., & Laragh, J. H. (1991). Captopril renography in the diagnosis of renal artery stenosis: Accuracy and limitations. American Journal of Medicine, 90(1), 30–40. https://doi.org/10.1016/0002-9343(91)90503-P
Oei, H. Y., Geyskes, G. G., Mees, E. J., & Puylaert, C. B. (1987). The significance of captopril renography in renovascular hypertension. Contributions to Nephrology, 56, 95–103. https://doi.org/10.1159/000413788
Setaro, J. F., Saddler, M. C., Chen, C. C., Hoffer, P. B., Roer, D. A., Markowitz, D. M., Meier, G. H., Gusberg, R. J., & Black, H. R. (1991). Simplified captopril renography in diagnosis and treatment of renal artery stenosis. Hypertension, 18(3), 289–298. https://doi.org/10.1161/01.hyp.18.3.289
Sfakianakis, G. N., Bourgoignie, J. J., & Jaffe, D. (1987). Single-dose captopril scintigraphy in the diagnosis of renovascular hypertension. Journal of Nuclear Medicine, 28(9), 1383–1392.
Bolterman, R. J., Manriquez, M. C., Ruiz, M. C. O., Juncos, L. A., & Romero, J. C. (2005). Effects of captopril on the renin angiotensin system, oxidative stress, and endothelin in normal and hypertensive rats. Hypertension, 46(4), 943–947. https://doi.org/10.1161/01.HYP.0000174602.59935.d5
Stewart, J. J. P. (1989). Optimization of parameters for semi-empirical methods I. Journal of Computational Chemistry, 10(2), 209–220. https://doi.org/10.1002/jcc.540100208
Stewart, J. J. P. (1989). Optimization of parameters for semi-empirical methods II. Journal of Computational Chemistry, 10(2), 221–264. https://doi.org/10.1002/jcc.540100209
Leach, A. R. (1997). Molecular modeling. Longman.
Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140(4A), 1133–1138. https://doi.org/10.1103/PhysRev.140.A1133
Parr, R. G., & Yang, W. (1989). Density functional theory of atoms and molecules. Oxford University Press.
Becke, A. D. (1988). Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A, 38(6), 3098–3100. https://doi.org/10.1103/PhysRevA.38.3098
Vosko, S. H., Wilk, L., & Nusair, M. (1980). Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis. Canadian Journal of Physics, 58(8), 1200–1211. https://doi.org/10.1139/p80-159
Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation energy formula into a functional of the electron density. Physical Review B, 37(2), 785–789. https://doi.org/10.1103/PhysRevB.37.785
Wavefunction Inc. (2006). SPARTAN 06 (Version 1.0). Wavefunction Inc.
Wavefunction Inc. (2006). TRIDENT: Molecular modeling for medicinal chemists. Wavefunction Inc.
Wavefunction Inc. (2006). SPARTAN: Molecular modeling in physical chemistry. Wavefunction Inc.
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