Browse > Article
http://dx.doi.org/10.5012/jkcs.2013.57.1.20

Comparison Chosen DFT Methods with Six Basis Sets on Harmine Molecule  

Malekzadeh, Maryam (Department of biology, Parand Branch, Islamic Azad University)
Heshmati, Emran (Department of biology, Parand Branch, Islamic Azad University)
Publication Information
Journal of the Korean Chemical Society / v.57, no.1, 2013 , pp. 20-24 More about this Journal
Abstract
The effect of the DFT methods and basis sets on harmine molecule has been investigated. 26 DFT methods with 6 basis sets were used. Two main comparison chosen DFT methods in this work has been investigated. It is concluded that this contribution is very important and cannot be neglected. In the following analysis, changes in energy levels were investigated by two different methods. Considering a specific basis set, changes in energy levels were obtained using different DFT methods. A specific DFT method is chosen and changes in energy levels have been investigated by means of various basis sets. Effect of the choice of basis sets on geometrical parameters on harmine molecule has also been investigated.
Keywords
DFT method; Harmine molecule; Basis sets; Geometrical parameters;
Citations & Related Records
연도 인용수 순위
  • Reference
1 Nedelec, J. M.; Hench, L. L. Effect of Basis Set and of Electronic Correlation on Silica Rings. J. Non-Cryst. Solids 2000, 277, 106−113.   DOI   ScienceOn
2 Murray, T. D.; Berger, A. Alcohol Withdrawal. Va. Med. Q 1997, 124, 184-187.
3 Brierley, D. I.; Davidson, C. Developments in Harmine Pharmacology Implications for Ayahuasca Use and Drug-dependence Treatment. Progress in Neuro-Psychopharmacology & Biological Psychiatry 2012, 39, 263-272.   DOI   ScienceOn
4 Almbladh, C. O.; Barth, U. V. Phys. Rev. 1985, 1331, 3231.
5 Capelle, K. A Bird's-Eye View of Density-Functional Theory. Braz. J. Phy. 2006, 36(4A).
6 Burke, K. Perspective on Density Functional Theory. J. Chem. Phy. 2012, 136, 150901.   DOI   ScienceOn
7 Perez Martin, J. M.; Labrador, V.; Fernandez Freire, P.; Molero, M. L.; Hazen, M. J. Ultrastructural Changes Induced in HeLa Cells After Phototoxic Treatment with Harmine. J. Appl. Toxicol. 2004, 24, 197-201.   DOI   ScienceOn
8 Levy, M. Phys. Rev. 1982, A26, 1200.
9 Kohnand, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.   DOI
10 Ashad, N.; Zitterl-Eqlseer, K.; Hasnain, S.; Hess, M. Effect of Peganum Harmala or Its Beta-carboline Alkaloids on Certain Antibiotic Resistant Strains of Bacteria and Protozoa from Poultry. Phytother. Res. 2008, 22(11), 1533-1538.   DOI   ScienceOn
11 Shahverdi, A. R.; Monsef-Esfahani, H. R.; Nickavar, B.; Bitarafan, L.; Khodaee, S.; Khoshakhlagh, N. Antimicrobial Activity and Main Chemical Composition of two Smoke Condensates from Peganum Harmala Seeds. Z. Naturforsch., C: J. Biosci. 2005, 60(9−10), 707.
12 Fortunato, J. J.; et al. A Cute Harmine Administration Induces Antidepressive-like Effects and Increases BDNF Levels in the Rat Hippocampus. Prog. Neuropsychopharmacol Biol. Psychiatry 2009, 33(8), 1425-1430.   DOI   ScienceOn
13 Farzin, D.; Salimi, E. Effects of Harmane, Norharmane and Harmine on Apomorphine-induced Pecking Behavior in Chick. Mazandaran Uni. Med. Sciences 2009, 19(70), 747.
14 Yonezawa, T.; et al. Harmine, $\alpha\beta$-carboline Alkaloid, Inhibits Osteoclast Differentiation and Bone Resorption in Vitro and in Vivo. Eur J. Pharmacol. 2011, 650(2-3), 511-518.   DOI   ScienceOn
15 Jursic, B. S. Ab initio and Density Functional Theory Studies of the Potential Energy Sarface of the Linc$\rightarrow$Linc Isomerization. J. Mol. Struct. 1998, 428, 42.
16 Adayev, T.; Wegiel, J.; Hwang, Y. W. Harmine is an ATPCompetitive Inhibitor for Dual-Specificity Tyrosine Phosphorylation- Regulated Kinase 1A [Dyrk1A]. Arch. Biochem. Biophys. 2011, 507(2), 212-218.   DOI   ScienceOn
17 Heshmati, E.; Abdolmaleki, A.; Mozdarani, H.; Sarvestani, A. S. Effects of Halogen Substitution on Watson-Crick Base Pairing: a Possible Mechanism for Radiosensitivity. Bioorg. Med. Chem. Lett. 2009, 19(17), 5256-5260.   DOI   ScienceOn
18 Gockler, N.; Jofre, G.; Papadopoulos, C.; Soppa, U.; Tejedor, F. J.; Becker, W. Harmine Specifically Inhibits Protein Kinase DYRK1A and Interferes with Neurite Formation. FEBS J. 2009, 276(21), 6324-6237.   DOI   ScienceOn
19 Jursic, B. S. Computing Transitoin State Structures whit Density Functionl Theory Methods. Theoretical and Computational Chemsitry 1996, 4, 709.   DOI
20 Jursic, B. S. Density Functional Theory and Complete Basis Set Ab initio Evaluation of Proton Affinity for Some Selected Chemical System. J. Mol. Struct. 1999, 487, 194.
21 Kurita, N.; Ivanov, P. M. Correlated Ab initio Molecular Orbital (MP3, MP4) and Density Functional (PW91, MPW91) Studies on the Conformations. J. Mol. Struct. 2000, 554, 184.
22 Ozimiski, W.; Garnuszek, P.; Bednarek, E.; Dobrowol, C. S. J. The Platinum Complexes whit Histamin: Pt(II) (Iodo-Hist) cl2 and Pt(IV) $(Hist)_{2}$ $cl_{2}$ Inorg. Chim. Acta 2007, 360, 1904.
23 Becke, A. D. J. Chem. Phys. 1993, 9X, 5648.
24 Becke, A. D. Phys. Rev. A. 1988, 38, 3098.   DOI   ScienceOn
25 Kurita, N.; Ivanov, P. M. Correlated Ab initio Molecular Orbital (MP3, MP4) and Density Functional (PW91, MPW91) Studies on the Conformations. J. Mol. Struct. 2000, 554, 184.
26 Hohenberg, P.; Kohn, W. Phys. Rev. 1996, 136, B864
27 Kohn, W. and Sham, L. J. Phys. Rev. 1965, 140. All33
28 Stater, J. C. Quantum Theory of Molecules and Solids. The Self-Consistent Field for Molecular and Solids, Vol. 4; McGraw- Hill: New York, 1974.
29 Perdew, J. P. Phys. Rev. B 1986, 33, 8822.   DOI   ScienceOn
30 Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.   DOI   ScienceOn
31 Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785   DOI   ScienceOn
32 Miehlich, B.; Savin, A.; Sol1, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.   DOI   ScienceOn
33 Perdew, J. P.; Zunger, A. Phys. Rev. B. 19XI, 23, 5048.
34 Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.   DOI
35 Nedelec, J. M.; Hench, L. L. Effect of Basise Set and of Electronic Correlation on Silica Rings. Journal of Non- Crystaline Solids 2000, 277, 106.   DOI   ScienceOn