Abstract
A cysteine-silver solution (CSS) is a low-concentrated supramolecular system capable of gelation as a result of addition of initiating salts. The initial stage of CSS aging is studied in this work by a large-scale all-atom molecular dynamics simulation. From the calculations a possible structure of suprananomers based on silver mercaptide is determined along with their properties allowing them to form a gel network. The results obtained are consistent with the IR spectroscopic data and measurements of the ζ-potential.
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References
B. Singh and P. Anand. Mini Rev. Med. Chem., 2014, 14, 623.
Y. G. Suh, N. J. Kim, B. W. Koo et al. J. Med. Chem., 2008, 51, 6318.
G. C. Rodrigues, D. F. Feijó, M. T. Bozza et al. J. Med. Chem, 2013, 57, 298.
D. J. Parks, W. H. Parsons, R. W. Colburn et al. J. Med. Chem, 2011, 54, 233.
Y. K. Kang, K. J. Shin, K. H. Yoo et al. Bioorgan. Med. Chem. Lett., 2000, 10, 95.
K. J. Shin, K. D. Koo, K. H. Yoo et al. Cheminform, 2001, 11, 2397.
H. Kai, T. Ichiba, T. Ohtsuka et al. J. Pesticide Sci., 2000, 25, 240.
S. Kankala, R. K. Kankala, P. Gundepaka et al. Bioorgan. Med. Chem. Lett., 2013, 23, 1306.
A. A. Abu-Hashem and M. El-Shazly. Med. Chem., 2018, 14, 356.
M. Kainuma, M. Makishima, Y. Hashimoto et al. Bioorgan. Med. Chem., 2007, 15, 2587.
C. Dallanoce, F. Frigerio, M. D. Amici et al. Bioorgan. Med. Chem., 2007, 15, 2533.
P. Filippakopoulos, J. Qi, S. Picaud et al. Nature, 2010, 468, 1067.
D. S. Hewings, M. Wang, M. Philpott et al. J. Med. Chem, 2011, 54, 6761.
D. S. Hewings, O. Fedorov, P. Filippakopoulos et al. J. Med. Chem, 2013, 56, 3217.
G. M. Sheldrick. SHELXS-97. University of Göttingen, Germany, 1997.
T. Mori, Y. Inoue, and S. Grimme. J. Org. Chem., 2006, 71, 9797.
S. Chamberland, J. W. Ziller, and K. A. Woerpel. J. Am. Chem. Soc., 2005, 127, 5322.
N. Huang, C. Kalyanaraman, K. Bernacki et al. Phys. Chem. Chem. Phys., 2006, 8, 5166.
R. F. Nalewajski and M. Koninski. J. Phys. Chem., 1984, 88, 6234.
M. Frisch, G. Trucks, H. Schlegel et al. Gaussian 09, Revision C.01. Gaussian, Inc., Wallingford CT, 2010.
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould Jr., K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman. J. Am. Chem. Soc., 1995, 117, 5179.
M. D. Malyshev, P. V. Komarov, S. D. Khizhnyak, P. M. Pakhomov. Bull. TvSU. Ser. “Chemistry”, 2018, 4, 88.
G. Socrates. Infrared Characteristic Group Frequencies: Tables and Charts, Wiley, 2 ed., 1994.
Acknowledgments
The authors are thankful to the Joint Supercomputer Center, Russian Academy of Sciences (Federal State Institution “Scientific Research Institute for System Analysis”, Russian Academy of Sciences) for providing computing resources of the MBC-100k cluster. Spectral studies were performed using the facilities of the Center for Joint Use, Tver State University.
Funding
The work was supported by RFBR (project No. 18-33-00146 mol_a) with the use of facilities of the supercomputer complex at the Moscow State University.
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Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 8, pp. 1396–1403.
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Malyshev, M.D., Baburkin, P.O., Adamyan, A.N. et al. Molecular Dynamics Simulation of the Aging Process of the Cysteine-Silver Solution. J Struct Chem 60, 1344–1351 (2019). https://doi.org/10.1134/S0022476619080158
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DOI: https://doi.org/10.1134/S0022476619080158