跳至主要内容

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

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
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.
 
References
[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

此博客中的热门博文

Electron Spin and Proton Spin in the Hydrogen and Hydrogen-Like Atomic Systems

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52202#.VIj7tMnQrzE Author(s) Stanisław Olszewski * Affiliation(s) Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland . ABSTRACT The mechanical angular momentum and magnetic moment of the electron and proton spin have been calculated semiclassically with the aid of the uncertainty principle for energy and time. The spin effects of both kinds of the elementary particles can be expressed in terms of similar formulae. The quantization of the spin motion has been done on the basis of the old quantum theory. It gives a quantum number n = 1/2 as the index of the spin state acceptable for both the electron and proton ...

A Study on the Seismic Isolation Systems of Bridges with Lead Rubber Bearings

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52566#.VJt06cCAM4 Author(s)   Woo-Suk Kim , Dong-Joon Ahn , Jong-Kook Lee Affiliation(s) School of Architecture, Kumoh National Institute of Technology, Gumi, Republic of Korea . ABSTRACT This study consists of the development and presentation of example of seismic isolation system analysis and design for a continuous, 3-span, cast-in-place concrete box girder bridge. It is expected that example is developed for all Lead-Rubber Bearing (LRB) seismic isolation system on piers and abutments which placed in between super-structure and sub-structure. Design forces, displacements, and drifts are given distinctive consideration in...

Effects of Karate Training on Basic Motor Abilities of Primary School Children

“You never attack first in karate” might be the best conclusion of karate, which is a martial art practiced typically without weapons. It’s reported that karate has a long history for several hundred years, but the modern karate was spread to the whole Japan from Okinawa in the early part of 20th century. Now it has become one of the most widely practiced martial art forms in the world. Usually, it’s divided into Kihon, Kata and Kumite. As for the beginners, Kihon is more suitable for them because it involves basic techniques. Due to karate consists of dynamic offensive and defensive techniques using all parts of the body to their maximum advantage, the best understanding of true karate practice is the perfection of oneself through the perfection of the art. It not only develops coordination, quickens reflexes, and builds stamina, but also develops composure, a clearer thought process, deeper insight into one’s mental capabilities, and more self-confidence. So many researchers stu...