ORIGINAL_ARTICLE
Investigating the Resonance Energy and Charge Transfer in the Clonidine and C60-Clonidine-Fullerene Carriers with Quantum Chemistry Calculations
Clonidine has two aromatic rings in which halogens are attached to one ring in this study, both in drug state and in fullerene nanostructure, and by changing the type of halogen at the * HF / 6-31G level and in The gas phase was first optimized and then the NBO calculations were performed. The results obtained in N61, N63 and N5, N3 indicate the highest rhizanese energy and load transfer that, with variations in the type of halogen from fluorine to bromine, in all resonance energies in the nanoparticle The drug shows more values, while in all situations, the amount of drug load in the drug is similar to the nano-carrier in the same conditions.
https://www.ijnc.ir/article_34971_20364fa8cf5b588ea0256724e7aa2ae9.pdf
2016-04-01
31
35
10.22034/ijnc.2016.34971
Clonidine. Fullerene
resonance energy
Load
Mahsa
Dastpak
1
Department of Materials Engineering, Bu-Ali Sina University, Hamedan 65178-38695, Iran.
LEAD_AUTHOR
[1] A.F.M.M. Rahman, R. Ali,Y. Jahng, A.A.Kadi, Molecules,17, 571 (2012).
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[2] J.J. Shrikhande, M.B. Gawande, R.V.Jayaram, Catal. Commun., 9, 1010 (2008).
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[3] N. Singh, J. Pandey, A. Yadav, V.Chaturvedi, S. Bhatnagar, A.N. Gaikwad, S.K. Sinha, A. Solhy, W. Amer, M. Karkouri,R. Tahir, A. El Bouari, A. Fihri, M. Bousmina, M. Zahouily, J. Mol. Catal. A: Chem., 336, 8(2011).
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[4] M.A. Bigdeli, G.H. Mahdavinia, S.Jafari, H. Hazarkhani, Catal. Commun., 8, 2229 (2007).
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[5]W.B. Yi, C. Cai, J. Fluorine. Chem., 126, 1553 (2005).[67] G.H. Mahdavinia, M. Mirzazade,E-Journal of Chemistry, 9 (1), 49 (2012).
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[6] H. Hazarkhani, P. Kumar, K.S. Kondiram,I.M. Shafi-Gadwal, Synth. Commun., 40, 2887 (2010).
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[7] A. Hasaninejad, A. Zare, L. Balooty, M.Mehregan, M. Shekouhy, Synth. Commun., 40, 3488 (2010).
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[8] A. Habibi, E. Sheikhhosseini, M.A.Bigdeli, S. Balalaie, E. Farrokhi, International Journal of Organic Chemistry, 1, 143 (2011).
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[9] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, Jr., K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M.Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X.Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R.Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu,A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham,C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W.Wong, C. Gonzalez, J.A. Pople, GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
9
ORIGINAL_ARTICLE
Initial Study of the Effect of Substrates on Tetrahydrozoline and its Nano-Constituent Drugs
In this paper, the effect of halogen compounds on tetrahedrozoline with nanosized fullerene was investigated. First, the structures of Tetrahydrozoline on a fully vectorized nanoclay were optimized with halogen compounds on carbon 69 (R-X: X = F, Cl, Br; R = C60-Tetrahydrozoline-C69-). Then orbital calculations were performed using NBO technique, and structural parameters and bipolar moments of compounds were also analyzed. The results showed that the energy levels of the molecular orbitals (LUMO and HOMO) in the R-F have the lowest values, and C69-F are the shortest bond and the strongest among the C69-X bonds. Comparison of bipolar moments of compounds shows that the more the halogen is heavier, the lower the dipole moment of the compound. All computations were performed using the Hartree-Fake method and the base series 6-31G * in the Gaussian 2003 software and in the gas phase.
https://www.ijnc.ir/article_34972_d3202ecec549c7f99f6836fe7bd46b83.pdf
2016-04-01
36
40
10.22034/ijnc.2016.34972
Tetrahydrosulin
Fullerene
Dipole moment
LUMO and HOMO
Mohammad Amin
Gholipour
1
Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran.
LEAD_AUTHOR
[1] G.M. Ziarani, A. Badiei, A. Abbasi, Z.Farahani, Chin. J. Chem., 27, 1537 (2009).
1
[2] L.T. An, J.P. Zou, L.L. Zhang, Catal.Commun., 9, 349 (2008).
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[3] K. Manabe, Y. Mori, S. Kobayashi,Tetrahedron, 57, 2537 (2001).
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[4] M. Shiri, M.A. Zolfigol, Tetrahedron, 65,587 (2009).
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[5] M.A. Bigdeli, G. Gholami, E.Sheikhhosseini, Chin. Chem. Lett., 22, 903 (2011).
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[8] A. Do¨mling, I. Ugi, Angew. Chem., Int. Ed.,39, 3169 (2000).
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[9] L. Weber, Drug Discovery Today, 7, 143 (2002).
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[10] J. Zhu, H. Bienayme, Eds.; Wiley-VCH:Weinheim, Germany (2005).
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[11] P. Wipf, C.Kendall, Chem. Eur. J., 8, 1779(2002).
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[12] G. Balme, E. Bossharth, N. Monteiro, Eur. J.Org. Chem., 22, 4101 (2003).
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[13] A. Jacobi von Wangelin, H. Neumann, D.Gordes, S. Klaus, D. Strubing, Chem. Eur. J.,9,
13
4286 (2003).
14
ORIGINAL_ARTICLE
Ab Initio Studies: Effect of Various Substituted on Structural Parameters and Charge Transfer Energy of the Nafazolin drug and its Nano Carrier on Fullerene
A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased congestion. It is an active ingredient in several over-the-counter formulations including Clear Eyes and Naphcon eye drops.In this research work at The first compounds [C60-Nafazolin-Cn-2X]+ and [Nafazolin-Cn-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the RF has the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: RF> R-Cl> R-Br but to be noticed that with same trend in nano carrier dipole moment is reducing. The values of Charge transfer energy for σ σ* (C7 - X26 C5 - N6 ) show this order R-Br> R-Cl > R-F
https://www.ijnc.ir/article_34973_9da3b2c0a15e476e8155d1540caa4a3f.pdf
2016-04-01
41
46
10.22034/ijnc.2016.34973
Nafazolin
Nano Carrier
Fullerene
charge transfer energy
Maryam
Sartipi
1
Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran.
LEAD_AUTHOR
[1] E. S. Papazoglou, In Handbook of Building Materials for Fire Protection; Ed.: C. A. Harper, McGraw-Hill, New York, 4.1. (2004).
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1347 (1994).
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Electroactive Polymers, 2nd ed., CRC Press,Boca Raton, FL, 121–177 (2003).
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14
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15
ORIGINAL_ARTICLE
Quantum Chemistry Studies on Structures and Electronic Properties of the Tolazoline Drug on Nano Structure of Fullerene
Tolazoline is a non-selective competitive α-adrenergic receptor antagonist. It is a vasodilator that is used to treat spasms of peripheral blood vessels (as in acrocyanosis).Tolazoline is indicated in the treatment of persistent pulmonary hypertension in the newborn (persistent fetal circulation) when systemic arterial oxygenation cannot be maintained by supplemental oxygen and mechanical ventilation. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedical applications including acting as pro- and anti-oxidants. In this research work at The first compounds [C60- TOLAZOLINE -C65-2X] (X=F, Cl, Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- Fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the R-2F has the lowest value. C65-X has the shortest length and the highest power in R-2F. Comparison of the dipole moments of compounds shows this trend: R-2H > R-2Cl> R-2Br> R-2F. ratio Core / charge and the valence / charge for carbon atoms 31, 55, 65 and 63 in the RF has the highest value
https://www.ijnc.ir/article_34974_71ae503502795bc95563db37913b80da.pdf
2016-04-01
47
51
10.22034/ijnc.2016.34974
Tolazoline
Core / charge
Fullerene
valence / charge
Fathemeh
Shasti
1
Chemistry Department, Faculty of Science, University of Guilan, Rasht, Iran.
LEAD_AUTHOR
[1] Y.M. Lee, S.Y. Nam, S.Y. Ha, J. Membr.Sci., 159, 41 (1999).
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[2] N.E. Agbor, M.C. Petty, A.P. Monkman,Sens. Actuators B, 28, 173 (1995).
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[4] I. Banu, Fascicle VI-Food Technology (2006).
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[6] P. Kumar Dutta, J. Dutta, V.S. Tripathi,Journal of Scientific & Industrial Research, 63, 20 (2004).
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[7] J. Woo, S. Kim, D. Kim, S. Jo, I. Noh, Surface & Coatings Technology, 205, S398 (2010).
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8
[8] I.K. Park, T.H. Kim, Y.H. Park, B.A.Shin, E.S. Choi, E.H. Chowdhury, J. Control Release,76, 349 (2001).
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11
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12
ORIGINAL_ARTICLE
Quantum Chemistry Studies on Reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Acid Drug Linked to to C60
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.
https://www.ijnc.ir/article_34982_87a3f0091f2479c7367c849a98926406.pdf
2016-04-01
52
56
10.22034/ijnc.2016.34982
2-amino-3-(3
4-dihydroxyphenyl)propanoic aciddrug
Fullerenes
Chemical potential
Nano drug carriers
Marjan
Firoozeh
1
Department of Chemistry, Faculty of Sciences, University of Qom, Qom, Iran.
LEAD_AUTHOR
[1] R. Ahmadi, E. Farajpour, Ce. N., 37, 6 (2015).
1
[2] S. Sokolova, A. Luchow, J. B. Anderson,Chem. Phys. Lett., 323, 229 (2000).
2
[3] H. Prinzbach, A. Weiler, P. Landenberger,F. Wahl, J. Worth, L. T. Scott, M. D. Gelmont,D. Olevano, B. V. Issendorff, Nature, 60, 407(2000).
3
[4] D. Zeng, H. Wang, B. Wang, J. G. Hou,Appl. Phys. Lett., 77, 3595 (2000).
4
[5] J. Taylor, H. Guo, J. Wang, Phys. Rev. B, 63,121104 (2001).
5
[6] R. Gutierrez, G. Fagas, G. Cuniberti, F.Grossmann, R. Schmidt, K. Richter, Phys. Rev.
6
B, 65, 113410 (2002).
7
[7] C. Zhanga, W. Sun, Z. Caob, The Journal of Chemical Physics, 126, 144306 (2007).
8
[8] M. J. Frisch, G. W. Trucks, H. B. Schlegel,G. E. Scuseria, M. A. Robb, J. R. Cheeseman,J. A. Montgomery, Jr., T. Vreven, K. N. Kudin,J. C. Burant, J. M. Millam, S. S. Iyengar, J.Tomasi, V. Barone, B. Mennucci, M. Cossi,G. Scalmani, N. Rega, G. A. Petersson, H.Nakatsuji, M. Hada, M. Ehara, K. Toyota, R.Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,Y. Honda, O. Kitao, H. Nakai, M. Klene, X.Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E.Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K.Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich,A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B.Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu,A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong,C. Gonzalez, J. A. Pople, Revision B.03 ed.,Gaussian, Inc., Pittsburgh PA,, 2003.
9