Computational Study on Redox Reaction of Puupehenone in Aqueous Solution by Density Functional Theory

Bhaskar Bagchi1; Tamal Goswami2; Pranab Ghosh2; Asim Kumar Bothra1

doi:10.14233/ajchem.2016.19923

Issue

Vol. 28 No. 10 (2016): Vol 28 Issue 10

Issue Published : June 30, 2016

This work is licensed under a Creative Commons Attribution 4.0 International License.

Computational Study on Redox Reaction of Puupehenone in Aqueous Solution by Density Functional Theory

https://doi.org/10.14233/ajchem.2016.19923

Bhaskar Bagchi1

1Cheminformatics Bioinformatics Lab, Department of Chemistry, Raiganj College (University College), Raiganj-733 134, India 2Department of Chemistry, University of North Bengal, Siliguri-734 013, India *Corresponding author: Fax: +91 352 3242580; E-mail: asimbothra@gmail.com

Tamal Goswami2

Pranab Ghosh2

Asim Kumar Bothra1

Asian Journal of Chemistry, Vol. 28 No. 10 (2016): Vol 28 Issue 10
Article Published : June 30, 2016

Abstract

The redox potential of puupehedienone/puupehenone couple was calculated at DFT-B3LYP/6-311G(d,p) level of theory in conjugation with polarizable continuum model (PCM). The calculated value of redox potential relative to standard hydrogen electrode was -0.370 V. The influence of hydrogen-bond on the redox reaction was also investigated and it has been found that redox reaction depends mainly on interaction energy and solvation free energy.

Keywords

Puupehenone Density functional theory Redox potential.

Bagchi1, B., Goswami2, T., Ghosh2, P., & Kumar Bothra1, A. (2016). Computational Study on Redox Reaction of Puupehenone in Aqueous Solution by Density Functional Theory. Asian Journal of Chemistry, 28(10), 2199–2203. https://doi.org/10.14233/ajchem.2016.19923

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References

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References

E.I. Solomon, J. Zhou, F. Neese and G. Pavel, Chem. Biol., 4, 795 (1997); doi:10.1016/S1074-5521(97)90113-7.

H.W. Gardner, HortScience, 30, 197 (1995).

F.R. Wisastra and F.J. Dekker, Cancers, 6, 1500 (2014); doi:10.3390/cancers6031500.

L.A. Dailey and P. Imming, Curr. Med. Chem., 6, 389 (1999).

V.E. Steele, C.A. Holmes, E.T. Hawk, L. Kopelovich, R.A. Lubet, J.A. Crowell, C.C. Sigman and G.J. Kelloff, Cancer Epidemiol. Biomarkers Prev., 8, 467 (1999).

B. Samuelsson, S.E. Dahlen, J.A. Lindgren, C.A. Rouzer and C.N. Serhan, Science, 237, 1171 (1987); doi:10.1126/science.2820055.

X.Z. Ding, W.G. Tong and T.E. Adrian, Int. J. Cancer, 94, 630 (2001); doi:10.1002/ijc.1527.

J.A. Cornicelli and B.K. Trivedi, Curr. Pharm. Des., 5, 11 (1999).

U.P. Kelavkar, J.B. Nixon, C. Cohen, D. Dillehay, T.E. Eling and K.F. Badr, Carcinogenesis, 22, 1765 (2001); doi:10.1093/carcin/22.11.1765.

C. Kemal, P. Louis-Flamberg, R. Krupinski-Olsen and A.L. Shorter, Biochemistry, 26, 7064 (1987); doi:10.1021/bi00396a031.

R. Mogul, E. Johansen and T.R. Holman, Biochemistry, 39, 4801 (2000); doi:10.1021/bi992805t.

T. Amagata, S. Whitman, T.A. Johnson, C.C. Stessman, E. Lobkovsky, C.P. Loo, J. Clardy, P. Crews and T.R. Holman, J. Nat. Prod., 66, 230 (2003); doi:10.1021/np020462l.

A.A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html.

Y.H. Jang, W.A. Goddard III, K.T. Noyes, L.C. Sowers, S. Hwang and S. Chung, J. Phys. Chem. B, 107, 344 (2003); doi:10.1021/jp020774x.

J.E. Bartmess, J. Phys. Chem., 98, 6420 (1994); doi:10.1021/j100076a029.

M.D. Liptak, K.G. Gross, P.G. Seybold, S. Feldgus and G.C. Shields, J. Am. Chem. Soc., 124, 6421 (2002); doi:10.1021/ja012474j.

P. Winget, E.J. Weber, C.J. Cramer and D.G. Truhlar, Phys. Chem. Chem. Phys., 2, 1231 (2000); doi:10.1039/a909076b.

N.S. Babu, Br. J. Appl. Sci. Technol., 4, 465 (2014); doi:10.9734/BJAST/2014/4232.

M.J. Nelson, D.G. Batt, J.S. Thompson and S.W. Wright, J. Biol. Chem., 266, 8225 (1991).

Issue

Vol. 28 No. 10 (2016): Vol 28 Issue 10

Computational Study on Redox Reaction of Puupehenone in Aqueous Solution by Density Functional Theory

Abstract

Keywords

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