Abstract
Molecular modeling studies on the inclusion complex formation ofcholesterol with β-cyclodextrin in monomer anddimer form were performed. Monte Carlo docking simulations, moleculardynamics, and non-equilibrium molecular dynamicssimulations were applied to assess the energeticdriving force for the formation of these inclusioncomplexes. Both Monte Carlo docking and moleculardynamics simulations supported the more favorableinclusion complex formation of β-cyclodextrindimer. Non-equilibrium molecular dynamics simulationsprovided a direct assessment of the binding force for theinclusion complexes, of which that of dimer form is much greater.
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P.K. Owens, A.F. Fell, M.W. Coleman, and J.C. Berridge: Chirality 9, 184 (1997).
I. Tabushi: Acc. Chem. Res. 15, 66 (1982).
R. Breslow, P.J. Duggan, and J. Light: J. Am. Chem. Soc. 114, 3982 (1992).
J.E.H. Koehler, W. Saenger, and W.F. van Gunsteren: Eur. Biophys. J. 16, 153 (1988).
C. Betzel, W. Saenger, B.E. Hingerty, and G.M. Brown: J. Am. Chem. Soc. 106, 7545 (1984).
W. Saenger and R.K. McMullan: Acta. Crystallogr. Sect. B 30, 2019 (1974).
N. Taira and S. Satoh: Life Sci. 15, 987 (1974).
F. Cramer and G. Mackensen: Chem. Ber. 103, 2138 (1970).
I. Tabushi, Y. Kiyosuke, T. Sugimoto, and K. Yamamura: J. Am. Chem. Soc. 100, 916 (1978).
B. Mayer, G. Marconi, C. Klein, G. Koehler, and P. Wolschann: J. Incl. Phenom. 29, 79 (1997).
A.S. Kostene, S.P. van Helden, and L.H.M. Jassen: J. Comput. Aid. Mol. Des. 5, 525 (1991).
K.B. Lipkowitz, S. Raghothama, and J. Yang: J. Am. Chem. Soc. 114, 1554 (1992).
C. Jaime, J. Redondo, F.S. Ferrando, and A. Virgili: J. Mol. Struct. 248, 317 (1991).
W. Linert, P. Margl, and I. Lukovits: J. Comput. Chem. 16, 61 (1992).
C.T. Klein, G. Koehler, B. Meyer, K. Mraz, S. Reiter, H. Viernstein, and P. Wolschan: J. Incl. Phenom. 22, 15 (1995).
R. Breslow and B. Zhang: J. Am. Chem. Soc. 118, 8495 (1996).
P. Dauber-Osguthorpe, V.A. Roberts, D.J. Osguthorpe, J. Wolff, M. Genest, and A.T. Hagler: Proteins 4, 31 (1988).
Y.-H. Choi, S. Kang, C.-H. Yang, H.-Y. Kim, and S. Jung: Bull. Korean Chem. Soc. 20, 753 (1999).
H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, and J.R.J. Haak: Chem. Phys. 81, 3684 (1984).
T.N. Hart and R.J. Read: Proteins 13, 206 (1992).
C. Kwon, Y.-H. Choi, N. Kim, J.-S. Yoo, C.-H. Yang, H.-W. Kim, and S. Jung: J. Incl. Phenom. 36, 55 (2000).
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, and E. Teller: J. Chem. Phys. 21, 1087 (1953).
H.Q. Ding, N. Karasawa, and W.A. Goddard: J. Chem. Phys. 97, 4309 (1992).
W.C. Swope, H.C. Anderson, P.H. Berens, and K.R.J. Wilson: Chem. Phys. 76, 637 (1982).
H.C. Andersen: J. Comput. Physics 52, 24 (1983).
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Choi, YH., Yang, CH., Kim, HW. et al. Molecular Modeling Studies of the β-Cyclodextrin in Monomer and Dimer Form as Hosts for the Complexation of Cholesterol. Journal of Inclusion Phenomena 39, 71–76 (2001). https://doi.org/10.1023/A:1008196029391
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DOI: https://doi.org/10.1023/A:1008196029391