Volume : 2, Issue : 2, APR 2018
QUANTUM MECHANICAL CALCULATIONS for REACTION PATH of O-R BOND RUPTURE in SOME CEFPODOXIME PRODRUGS
Rehab Majed Kubba
This work is unrestricted Hartree Fock (UHF) quantum mechanical calculations of proton transfer (PT) and reaction path of (O-R) bond rupture energies in nine cefpodoxime ester prodrugs derivatives, at their equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using Gaussian-09 program. Comparisons were done between the total energies of the reactants, end products, activation energies and transition states. The calculations are reported in the vacuum phase. The results showed that some substituted organic groups can be used as carrier linkages for the acidic cefpodoxime drug, and others can't be.
Cefpodoxime proxetil ester derivatives, O-R bond rupture.
Article : Download PDF
Cite This Article
Article No : 1
Number of Downloads : 55
1. JO. Neil, Maryadele, The Merck Index, an Encyclopedia of Chemicals, Drugs and Biologicals. 14th Edition, New Jersey: Published by Merck Research Laboratories, Division of Merck and Co., Inc. Whitehouse station; 2006, 319. 2. S.C. Sweetman, J. Mid. Libr., Martindale, The Complete
Drug Reference. 37th Edition, London: Pharmaceutical Press, 2012, 100(1), 75-76. 3. IUPAC. Pure and appl. chem., 1998, 70, 1129-1143 4. K.D. Tripathi, Essentials of medical pharmacology, 4th
Edition, 2013, 25. 5. D.L. Mayer, L.N. Jungheim, K.L. Law, S.D. Mikolajczyle and T.A. Shapherd, Cancer, Res., 1993, 1:53(17), 3956-63. 6. K.B. Sloan, Prodrug Topical and Ocular Drug Delivery,
Published in New York (N.Y.) by Dekker 1992, 17-22. 7. S.C. Sweetman, Martindale. The Complete Drug Reference. London: Pharmaceutical Press, 35th Edition, 2007, 207. 8. J. Frau, M. Coll, J. Donoso and F. Munoz, Journal of Molecular Structure (Theochem.), 1991, 231, 109-124. 9. R. Karaman, J. Comput. Mol. Des., 2010, 24, 961–970. 10. H. Hejaz, R. Karaman and M. Khamis, J Mol. Mode; 2012, 18, 103-114. 11. R.M. Kubba, Nahrrain University Journal of Science Chemistry, 2012, 15(4), 1-11. 12. R.M. Kubba, and T.M. Al. Mouamin, Iraqi journal of Science. 2012, 6(3), 90-101. 13. R.M. Kubba and A.A. Sallam, Anbar journal of pure science, 2013, 54(4), 739-752. 14. E.G. Lewars, Computational Chemistry (Introduction to the Theory and Applications of Molecular and Quantum Mechanics), 2th Edition, Chemistry Department Trent University Peterborough, Ontario, Canada, 2004. 15. M.J. Frisch, G.W. Trucks and Schlegel, H.B. et al., GAUSSIAN 09, Gaussian, Inc., Wallingford, CT, 2009. 16. H. Hejaz, R. Karaman and M. Khamis, J Mol. Mode; 2012, 18, 103-114.
17. S.H. Kazemi, H. Eshtiagh-Hosseini, M. Izadyar and M. Mirzaei, Phys. Chem. Res., 2013, 1(2), 117-125.
18. J.N. Murrell and K.J. Laidler, Trans Faraday Soc., 1968, 64, 371–377.
19. K. Muller, Angew. Chem. Int. Ed. Engl., 1980, 19, 1–13.
20. M. Shanshal and M.M.S. Mualla 2013, Jordan Journal of Chemistry, 8(2), 113-124.
21. C.O. Wilson, O. Gisvold and R.F. Doerge, Texbook of Organic Medicinal and Pharmaceutical Chemistry, 10th Edition. Lippincoot. N.Y. Reven., 1998, 258.
22. S.E., Barber, K.E.S. Dean and A.J. Kirby, Can J Chem., 1999, 792–801.
23. A.J. Kirby, and N.H. Williams, J. Chem. Soc. Perkin Trans., 2, 1994, 643–648.
24. A.J. Kirby, and N.H. Williams, J. Chem. Soc. Chem. Commun., 1991, 1643–1644.
25. E. Hartwell, D.R.W. Hodgson and A.J. J. Kirby, Am. Chem. Soc., 2000, 122, 9326–9327.