Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation
Read full paper at:
http://www.scirp.org/journal/PaperInformation.aspx?PaperID=53294#.VLyAH8nQrzE
http://www.scirp.org/journal/PaperInformation.aspx?PaperID=53294#.VLyAH8nQrzE
Affiliation(s)
1Institut Charles Gerhardt Montpellier, Montpellier, France.
2Ecological University of Bucharest, Bucharest, Romania.
3Institute of Physical Chemistry, Bucharest, Romania.
2Ecological University of Bucharest, Bucharest, Romania.
3Institute of Physical Chemistry, Bucharest, Romania.
ABSTRACT
Extending
the potential interest in new drugs resulting from the association of
biologically important molecules in stable complexes, the present study
shows that this concept previously implemented in the case of two
components could be a meaningful and promising one in the case of three
components. The choice was made here to show that the quantum chemical
modeling of a tripartite complex with DHEA(DEHYDRO-EPIANDROSTERONE) in a
ternary association with 5-hydro-xytryptophan (5-HTP) and adenosine
triphosphate acid(ATP) could have a sizable stability.
Cite this paper
References
Lerner,
D. , Balaceanu-Stolnici, C. , Weinberg, J. and Patron, L. (2015)
Computational Study of the Molecular Complexes between 5-HTP with ATP
and DHEA. Potential New Drug Resulting from This Complexation. Computational Chemistry, 3, 18-22. doi: 10.4236/cc.2015.31003.
[1] | Lerner, D.A., Weinberg, J. and Balaceanu-Stolnici, C. (2002) Ab Initio and Semiempirical Molecular Orbital Calculations on DHEA I. The Electronic Structure. Revue Roumaine de Chimie, 47, 893-899. |
[2] | Lerner, D.A., Weinberg, J., Cimpoesu, F. and Balaceanu-Stolnici, C. (2006) Theoretical Study of DHEA: Comparative HF and DFT Calculations of the Electronic Properties of a Complex between DHEA and Serotonin. Journal of Molecular Modeling, 12, 146-151. http://dx.doi.org/10.1007/s00894-005-0007-9 |
[3] | Weinberg,
J., Cimpoesu, F. and Lerner, D.A. (2009) The Association of
Dehydro-Epiandrosterone and Adenosine Triphosphate Acid: A DFT Study of
Interactions between Prototypic Biologically Active Molecules. Journal
of Molecular Structure THEOCHEM, 912, 32-37. http://dx.doi.org/10.1016/j.theochem.2009.04.040 |
[4] | Weinberg,
J. and Lerner, D.A. (2013) Theoretical Study of 5-HTP. Potential New
Drug Resulting from the Complexation of 5-HTP with ATP. Journal of
Computational Chemistry, 1, 1-4. http://dx.doi.org/10.4236/cc.2013.11001 |
[5] | Allinger,
N.L. (1977) Conformational Analysis. 130. MM2. A Hydrocarbon Force
Field Utilizing V1 and V2 Torsional Terms. Journal of the American
Chemical Society, 99, 8127-8134. http://dx.doi.org/10.1021/ja00467a001 |
[6] | Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery Jr., J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J. and Fox, D.J. (2009) Gaussian 09, Revision A.1. Gaussian, Inc., Wallingford. |
[7] | (a) Cramer, C.J. (2002) Essentials of Computational Chemistry. Theories and Models. Wiley, New York. (b) Rahman, M.K., Nagatsu, T., Sakurai, T., Hori, S., Abe, M. and Matsuda, M. (1982) Effect of Pyrizdoxal Phosphate Deficiency on Aromatic L-Amino Acid Decarboxylase Activity with L-DOPA and L-5-Hydroxytryptophan as Substrates in Rats. The Japanese Journal of Pharmcology, 32, 803-811. http://dx.doi.org/10.1254/jjp.32.803 (c) Bouchard, S., Bousquet, C. and Roberge, A.G. (1981) Characteristics of Dihydroxyphenylalanine/5-Hydroxytryptophan Decarboxylase Activity in Brain and Liver of Cat. Journal of Neurochemistry, 37, 781-787. (d) 5-HTP: Uses, Side Effects, Interactions and Warnings—WebMD. Archived from the Original on 16 November 2009. |
[8] | Fukui, K., Yonezawa, T. and Nagata, C. (1954) An Investigation into the Reactivity of Isotetralin. Bulletin of the Chemical Society of Japan, 27, 423. http://dx.doi.org/10.1246/bcsj.27.423 |
[9] | Fukui,
K., Yonezawa, T. and Nagata, C. (1957) Interrelations of
Quantum-Mechanical Quantities Concerning Chemical Reactivity of
Conjugated Molecules. The Journal of Chemical Physics, 26, 831. http://dx.doi.org/10.1063/1.1743416 |
[10] | Fleming, I. (1976) Frontier Orbitals and Organic Chemical Reactions. Wiley, London. |
[11] | Yazici, S., Albayrak, C., Gümrükcüoglu, I.E., Senel, I. and Büyükgüngor, O. (2011) Experimental and Density Functional Theory (DFT) Studies on (E)-Acetyl-4-(4-Nitrophenyldiazenyl) Phenol. Journal of Molecular Structure, 985, 292-298. http://dx.doi.org/10.1016/j.molstruc.2010.11.009 eww150119lx |
评论
发表评论