2016 Volume 3 Issue 4

Water behavior in the self-aggregation of the bilirubin molecules in presence and absence of carbon nanotubes: A Molecular Dynamics Simulation approach

Noshin Moghtaderi, Mohammad Reza Bozorgmehr, Hassan Ali Zamani

This study illustrates the behavior of water molecules in bilirubin (BR)-carbon nanotube (CNT) systems by detailed analysis of several molecular dynamics simulations from the perspective of diffusion coefficients (D) and hydrogen bonding (HB). These analysis provide further understanding on the water network properties in the process of BR adsorption to treat or prevent hepatitis, biliary disease, liver cancer and some neurological and brain disorders. The results show that presence of BR and CNT interrupts the water network by confining the water molecules and decreasing the number of HBs that can be established. The best water and HB networking can be developed at high BR concentrations when CNT (10, 10) is available. Also, the most significant factor on increasing the water D is temperature. At higher temperatures, the BR molecules are adsorbed on CNTs and the enhanced CNT diameter helps BR molecules to advantage from higher adsorption surface to eliminate BR molecules from the water passage paths and diffuse, freely.


Keywords: Bilirubin, Carbon nanotube, Water, Hydrogen bonding, Diffusion coefficient


Wang, J.W.; Robinson, C.V.; Edelman. I.S.; J. Am. Chem. Soc.1953; 75, 466-470,DOI: 10.1021/ja01098a061.

Pimentel, G.C.; McClellan, A.L., The Hydrogen Bond. W.H.Freeman: 1960, p 473.

Jeffrey, G.A.; Saenger, W., Hydrogen Bonding in Biological Structures. Springer:1994,p 569.

Bernholc, J.; Brenner, D.; Nardelli, M.B.; Meunier, V.; Roland, C.; Annu. Rev. Mater. Res.2002, 32,

,DOI: 10.1146/annurev.matsci.32.112601.134925.

Shenderova, O.A.; Zhirnov, V.V.; Brenner, D.W., Crit. Rev. Solid State: 2002, p227-356.

Baughman, R.H.; Zakhidov, A.A.; de Heer, W.A.; Science, 2002, 297, 787-792,DOI: 10.1126/science.1060928.

Martin, C.R.; Kohli, P.; Drug Discovery,2003, 2, 29-37,DOI: 10.1038/nrd988.

Cheng, H.S.; Cooper, A.C.; Pez, G.P.; Kostov, M.K.; Piotrowski, P.; Stuart,S.J.; J. Phys. Chem. B. 2005, 109,3780–3786, DOI: 10.1021/jp045358m.

Sansom, M.S.P.; Kerr, I.D.; Breed, J.; Sankararamakrishnan, R.; J. Biophys. 1996, 70, 693–702,DOI:10.1016/S0006-3495(96)79609-1.

Sansom, M.S.P.; Biggin, P.C.; Nature. 2001,414, 156-159,DOI:10.1038/35102651.

Floquet, N.; Coulomb, J.P.; Dufau, N.; J. Phys. Chem. B. 2004, 108,13107–13115,DOI: 10.1021/jp048687n.

Lu, D.Y.; Aksimentiev, A.; Shih, A.Y., Cruz-Chu, E.; Freddolino, P.L.; Arkhipov, A.; Schulten, K.; Phys. Biol. 2006, 3, 40-53, DOI: 10.1088/1478-3975/3/1/S05.

Lin, Y.; Taylor, S.; Li, H.; Fernando, K.S.; Qu, L.; Wang, W.; Zhou, B.; Sun. Y.P.; J. Mater. Chem. 2004,14, 41-527-541,DOI: 10.1039/B314481J.

Iijima, S.; Nature. 1991, 354, 56-58,DOI: 10.1038/354056a0.

Bulmer, AC.; Coombes, JS.; Blanchfield,JT., Br J Pharmacol. 2011, 164,1857–1870, DOI: 10.1111/j.1476-5381.2011.01413.x.

Hilder, T.A.; Hill, J.M.; Appl. Phys. 2008, 8, 258-261,DOI:10.1016/j.cap.2007.10.011.

Portney, N.G.; Ozkan, M.; Anal. Bioanal. Chem.2006, 384, 620-630,DOI:10.1007/s00216-005-0247-7.

Gordillo, M. C.; Martı,.J. Chem. Phys. Lett. 2000, 329, 341–345, DOI:10.1016/S0009-2614(00)01032-0.

Pedretti, A.; Villa, L.; Vistoli, G.; J. Comp. Aided Mol. Des. 2004, 18, 167-173, DOI: 10.1023/B:JCAM.0000035186.90683.f2

Jorgensen, W.L.; Tirado-Rives, J.; J. Am. Chem. Soc. 1988, 110, 66-1657-1666,DOI:10.1021/ja00214a001.

Jorgensen, W.L.; Maxwell, D.S.; Tirado-Rives. J.; J. Am. Chem. Soc. 1996, 118, 11225–11236,DOI: 10.1021/ja9621760.

Gomes, T.C.; da Silva J.V.; Jr, L.N.; Vidal, P.A.; Vazquez, R.E.; Bruns. Theoret. Chem. Accnts. 2008,121, 173-179,DOI:10.1007/s00214-008-0461-4.

Lindahl, E.; Hess, B.; Van Der Spoel, D.; J. Mol. Model. 2001, 7,306-317, DOI:10.1007/s008940100045.

Jorgensen, W.L.; Chandrasekhar, J.; Madura, J.D.; Impey, R.W.; Klein, M.L.; J. Chem. Phys. 1983, 79, 926-935, DOI:10.1063/1.445869.

Hess, B.; Bekker, H., Berendsen, H.J.; Fraaije, J.G.; J. Comput. Chem. 1997, 18,1463-1472,DOI:10.1002/(SICI)1096-987X(199709)18.

Darden, T.; York, D.; Pedersen, L.; J. Chem. Phys. 1993, 98, 92-10089,DOI: 10.1063/1.464397.

Essmann, U.; Perera, L.; Berkowitz, M.L.; Darden, T.; Lee, H.; Pedersen, L.G J. Chem. Phys. 1995, 103, 93-8577,DOI:10.1063/1.470117.

Baxter, R.J., Exactly solved models in statistical mechanics. Academic Press:1982, p 102-110.

Berendsen, H.J.; Postma, J.P.M.; van Gunsteren, W.F.; Haak, J.R.;. J. Chem. Phys. 1984, 81, 3684-3690,DOI:10.1063/1.448118.

Moloni, K.; Buss, M.R.; Andres, R.P., Ultramicroscopy. 1999, 35, 237-246,DOI:10.1016/S0304-3991(99)00107-2.

Li, J.; Cassell, A.M.; Dai, H.; Surface and Interface Analysis. 1999, 28, 8-11,DOI: 10.1002/(SICI)1096-9918(199908)28.

Green, M. S.; J. Chem. Phys. 1954, 22, 398-413,DOI:10.1063/1.1740082.

Eisenberg, D.; Kauzmann, W., The Structure and Properties of Water. Oxford: Clarendon Press:1969, p 123-127.

Orgensen, W. L.; Madura, J. D.; Mol. Phys. 1985, 56, 1381-1392,DOI:10.1080/00268978500103111.

Zielkiewicz, J.; J. Chem Phys.2005,123, 104501-104506,DOI: 10.1063/1.2018637.

Luzar, A.; Chandler, D.; Nature. 1996, 379, 55-57,DOI:10.1038/379055a0.

Entomology and Applied Science Letters is an international peer reviewed publication which publishes scientific research & review articles related to insects that contain information of interest to a wider audience, e.g. papers bearing on the theoretical, genetic, agricultural, medical and biodiversity issues. Emphasis is also placed on the selection of comprehensive, revisionary or integrated systematics studies of broader biological or zoogeographical relevance. Papers on non-insect groups are no longer accepted. In addition to full-length research articles and reviews, the journal publishes interpretive articles in a Forum section, Short Communications, and Letters to the Editor. The journal publishes reports on all phases of medical entomology and medical acarology, including the systematics and biology of insects, acarines, and other arthropods of public health and veterinary significance.
Issue 2 Volume 7 - 2020
Call for Papers
Entomology and Applied Science Letters supports the submission of entomological papers that contain information of interest to a wider reader groups e. g. papers bearing on taxonomy, phylogeny, biodiversity, ecology, systematic, agriculture, morphology. The selection of comprehensive, revisionary or integrated systematics studies of broader biological or zoogeographical relevance is also important. Distinguished entomologists drawn from different parts of the world serve as honorary members of the Editorial Board. The journal encompasses all the varied aspects of entomological research. This has become the need felt in scientific research due to the emphasis on intra-, inter-, and multi-disciplinary approach.