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Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock

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DOI: 10.4236/ojpc.2015.53006    3,737 Downloads   4,394 Views  

ABSTRACT

Molecular mechanics calculations, based on equations such as the one below, are used to investigate a colorectal cancer drug, 5-fluorouracil, intercalated into a clay, montmorillonite. This combination is currently being considered as a drug delivery system. The swelling of clays has been studied since the 1930s and is still not fully understood. Spartan ’14 is used for the calculations. Semi-empirical and ab initio basis set scaling is also examined since there are roughly 300 atoms involved in the full model.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

Summerfield, J. (2015) Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock. Open Journal of Physical Chemistry, 5, 49-55. doi: 10.4236/ojpc.2015.53006.

References

[1] Pyra, C. (2015) Colon Cancer. Colon Cancer Alliance, Washington DC, 3.
[2] Lin, F.H., Lee, Y.H., Jian, C.H., Wong, J., Shieh, M. and Wang, C. (2002) A Study of Purified Montmorillonite Intercalated with 5-Fluorouracil as Drug Carrier. Biomaterials, 23, 1981-1987.
http://dx.doi.org/10.1016/S0142-9612(01)00325-8
[3] Dixon, J.B. and Weed, S.B. (1989) Minerals in Soil Environments. 2nd Edition, Soil Science Society of America, Madison, 1.
[4] Dixon, J.B. and Weed, S.B. (1989) Minerals in Soil Environments. 2nd Edition, Soil Science Society of America, Madison, 6-16.
[5] Dixon, J.B. and Weed, S.B. (1989) Minerals in Soil Environments. 2nd Edition, Soil Science Society of America, Madison, 18-19.
[6] Dixon, J.B. and Weed, S.B. (1989) Minerals in Soil Environments. 2nd Edition, Soil Science Society of America, Madison, 706.
[7] Kevadiya, B.D., Patel, H.A., Joshi, G.V., Abdi, S.H.R. and Bajaj, H.C. (2010) Montmorillonite-Alginate Composites as a Drug Delivery System: Intercalation and in Vitro Release of Diclofenac Sodium Indian Journal of Pharmaceutical Sciences, 72, 732-737.
[8] Ferrell Jr., R.E. (2008) Medicinal Clay and Spiritual Healing. Clays and Clay Minerals, 56, 751-760.
http://dx.doi.org/10.1346/CCMN.2008.0560613
[9] Helsen, J. (1982) Clay Minerals as Solid Acids and Their Catalytic Properties. Journal of Chemical Education, 59, 1063-1065.
http://dx.doi.org/10.1021/ed059p1063
[10] Boyd, D.B. and Lipkowitz, K.B. (1982) Molecular Mechanics: The Method and Underlying Philosophy. Journal of Chemical Education, 59, 269-274.
http://dx.doi.org/10.1021/ed059p269
[11] Cox, P.J. (1982) Molecular Mechanics: Illustrations of Its Application. Journal of Chemical Education, 59, 275-277.
http://dx.doi.org/10.1021/ed059p275
[12] Halgren, T.A. (1996) Merck Molecular Force Field I. Journal of Computational Chemistry, 17, 490-519.
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
[13] Halgren, T.A. (1996) Merck Molecular Force Field II. Journal of Computational Chemistry, 17, 520-552.
http://dx.doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<520::AID-JCC2>3.0.CO;2-W
[14] Hehre, W.J. and Ohlinger, W.A. (2014) Spartan ’14. Wavefunction, Inc., Irvine.
[15] Janeba, D., Capková, P. and Schenk, H. (1998) Molecular Simulations of Zn-Montmorillonite. Clay Minerals, 33, 197-204.
[16] Skipper, N.T., Sposito, G. and Chang, F.C. (1998) Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 2. Monolayer Hydrates. Clays and Clay Minerals, 43, 294-303.
http://dx.doi.org/10.1346/CCMN.1995.0430304
[17] Sutton, R. and Sposito, G. (2002) Animated Molecular Dynamics Simulations of Hydrated Cesium-Smectite Interlayers. Geochemical Transactions, 3, 73-80.
http://dx.doi.org/10.1186/1467-4866-3-73
[18] Lin, F., Chen, C., Cheg, W. and Kuo T. (2006) Modified Montmorillonite as Vector for Gene Delivery. Biomaterials, 17, 3333-3338.
http://dx.doi.org/10.1016/j.biomaterials.2005.12.029
[19] Kameyama, H., Narumi, F., Hattori, T. and Kameyama, H. (2006) Oxidation of Cyclohexene with Molecular Oxygen Catalyzed by Calcium Porphyrin Complexes Immobilized on Montmorillonite. Journal of Molecular Catalysis A: Chemical, 258, 172-177.
http://dx.doi.org/10.1016/j.molcata.2006.05.022
[20] Slater, J.C. (1930) Atomic Shielding Constants. Physical Review, 36, 57-67.
http://dx.doi.org/10.1103/PhysRev.36.57
[21] Levine, I.N. (1991) Quantum Chemistry. Prentice Hall, Englewood Cliffs, 461-466.
[22] Froese Fischer, C. (1987) General Hartree-Fock Program. Computer Physics Communication, 43, 355-365.
http://dx.doi.org/10.1016/0010-4655(87)90053-1
[23] Strout, D. and Scuseria, G.A (1995) Quantitative Study of the Hartree-Fock Method. Journal of Chemical Physics, 102, 8448-8452.
http://dx.doi.org/10.1063/1.468836

  
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