107
Views
0
CrossRef citations to date
0
Altmetric
Original Articles

In Silico Study on the Interaction of Thiazolidinediones and β-Lactoglobulin by Molecular Dynamics and Docking Approach

&
Pages 1042-1052 | Received 08 Feb 2015, Accepted 19 May 2015, Published online: 21 Aug 2015

References

  • Wong, D.W.S.; Camirand, W.M.; Pavlath, A.E. Structures and functionalities of milk proteins. Crit. Rev. Food Sci. Nutr. 1996, 36, 807.
  • Sawyer, L.; Kontopidis, G. Biochim. Biophys. Acta – Protein Structure and Molecular Enzymology. 2000, 1482, 136.
  • Brownlow, S.; Cabral, J.H.M.; Cooper, R.; Flwoer, D.R.; Yewdall, S.J.; Polikarpov, I.; North, A.C.T.; Sawyer, L. Bovine [beta]-lactoglobulin at 1.8 Å resolution–still an enigmatic lipocalin. Structure 1997, 5, 481.
  • Hambling, S.G.; McAlpine, A.S.; Sawyer, L. in: P.F. Fox (Eds.), Advanced Dairy Chemistry 1: Proteins, Elsevier Applied Science, London, 1992, pp. 141.
  • Kontopidis, G.; Holt, C.; Sawyer, L. The Ligand-binding Site of Bovine β-Lactoglobulin: Evidence for a Function? J. Mol. Biol. 2002, 318, 1043.
  • Wu, S.Y.; Perez, M.D.; Puyol, P.; Sawyer, L. β-Lactoglobulin Binds Palmitate within Its Central Cavity. J. Biol. Chem. 1999, 274, 170.
  • Hattori, M.; Watabe, A.; Takahashi, K. β-Lactoglobulin Protects β-Ionone Related Compounds from Degradation by Heating, Oxidation, and Irradiation. Biosci. Biotechnol. Biochem. 1995, 59, 2295.
  • De Wolf, F.A.; Brett, G.M. Ligand-Binding Proteins: Their Potential for Application in Systems for Controlled Delivery and Uptake of Ligands. Pharmacol. Rev. 2000, 52, 207.
  • Belfort, R.; Harrison, S.A.; Brown, K.; Darland, C.; Finch, J.; Hardies, J.; Balas, B.; Gastaldelli, A.; Tio, F.; Pulcini, J.; Berria, R.; Ma, J.Z.; Dwivedi, S.; Havranek, R.; Fincke, C.; DeFronzo, R.; Bannayan, G.A.; Schenker, S.; Cusi, K. A Placebo-Controlled Trial of Pioglitazone in Subjects with Nonalcoholic Steatohepatitis. New. Engl. J. Med. 2006, 355, 2297.
  • Krentz, A.J.; Friedmann, P.S. Type 2 diabetes, psoriasis and thiazolidinediones Int. J. Clin. Pract. 2006, 60, 362.
  • Boris, M.; Kaiser, C.C.; Goldblatt, A.; Elice, M.W.; Edelson, S.M.; Adams, J.B.; Feinstein, D.L. Effect of pioglitazone treatment on behavioral symptoms in autistic children. J. Neuroinflam. 2007, 4, 1.
  • Shah, D.K.; Menon, K.M.; Cabrera, L.M.; Vahratian, A.; Kavoussi, S.K.; Lebovic, D.I. Thiazolidinediones decrease vascular endothelial growth factor (VEGF) production by human luteinized granulosa cells in vitro. Fertil. Steril. 2010, 93, 2042.
  • Sahihi, M.; Heidari-Koholi, Z.; Bordbar, A. K., The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies. J. Macromol. Sci. Part B: Physics 2012, 51, 2311.
  • Sahihi, M.; Ghayeb, Y. Binding of biguanides to β-lactoglobulin: molecular-docking and molecular dynamics simulation studies. Chem. Pap. 2014, 68, 1601.
  • Khosravi, I.; Sahihi, M. Computational Studies on the Interaction of Arctiin and Liquiritin With β-lactoglobulin. J. Macromol. Sci. Part B: Physics 2014, 53, 1591.
  • Becke, A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648.
  • Lee, C.; Yang, W.; Parr, R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785.
  • Vosko, S.H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 1980, 58, 1200.
  • Stephens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 1994, 98, 11623.
  • Berendsen, H.J.C.; Van derSpoel, D.; Van Drunen, R. GROMACS: A message-passing parallel molecular dynamics implementation. Comput. Phys. Commun. 1995, 91, 43.
  • Lindah, E.; Hess, B.; Van derSpoel, D. GROMACS 3.0: a package for molecular simulation and trajectory analysis. J. Mol. Model. 2001, 7, 306.
  • Van Gunsteren, W.F.; Billeter, S.R.; Eising, A.A.; Hünenberger, P.H.; Krüger, P.K.H.C.; Mark, A.E.; Scott, W.R.P.; Tironi, I.G. Biomolecular Simulation: The GROMOS96 Manual and User Guide; Vdf Hochschulverlag AG: Zürich, 1996.
  • Van Gunsteren, W.F.; Daura, X.; Mark, A.E.; The GROMOS force field. In Encyclopedia of Computational Chemistry; Von Rague Schleyer, P., Eds.; Wiley and Sons: Chichester, UK, 1998, Vol. 2, pp. 1211–1216.
  • Schuttelkopf, A.W.; Van Aalten, D.M.F. PRODRG: a tool for high-throughput crystallography of protein-ligand complexes. Acta Crystallogr. 2004, 60, 1355.
  • Berendsen, H.J.C.; Postma, J.P.M.; Van Gunstetren, W.F.; Hermans, J. Interaction models for water in relation to protein hydration. In Intermolecular Forces; Pullman, B., Eds.; Reidel: Dordrecht, The Netherlands, 1981, pp. 331–342.
  • Hess, B.; Bekker, H.; Berendsen, H.J.C.; Fraaije, J. LINCS: a linear constraint solver for molecular simulations. J. Comput. Chem. 1997, 18, 1463.
  • Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N×log(N) method for Ewald sums in large systems. J. Chem. Phys. 1993, 98, 10089.
  • Essmann, U.; Perera, L.; Berkowitz, M.L.; Darden, T.; Lee, H.; Pedersen, L.G. A smooth particle mesh Ewald method. J. Chem. Phys. 1995, 103, 8577.
  • Allen, M.P.; Tildesley, D.J. Computer simulations of liquids. Oxford Science Publications: Oxford, UK, 1987.
  • Roufik, S.; Gauthier, S.F.; Leng, X.J.; Turgeon, S.L. Thermodynamics of Binding Interactions between Bovine β-Lactoglobulin A and the Antihypertensive Peptide β-Lg f142-148. Biomacromolecules 2006, 7, 419.
  • Gutierrez-Magdaleno, G.; Bello, M.; Portillo-Tellez, M.C.; Rodriguez-Romero, A.; Garcia-Hernandez, Ligand binding and self-association cooperativity of β-lactoglobulin. J. Mol. Recognit. 2013, 26, 67.
  • Loch, J.I.; Polit, A.; Bonarek, P.; Olszewska, D.; Kurpiewska, K.; Dziedzicka-Wasylewska, M.; Lewinski, K. Structural and thermodynamic studies of binding saturated fatty acids to bovine β-lactoglobulin. Int. J. Biol. Macromol. 2012, 50, 1095.
  • Loch, J.; Polit, A.; Gorecki, A.; Bonarek, P.; Kurpiewska, K.; Dziedzicka-Wasylewska, M.; Lewinski, K. Two modes of fatty acid binding to bovine β-lactoglobulin—crystallographic and spectroscopic studies. J. Mol. Recognit. 2011, 24, 341.
  • Sawyer, L.; Barlow, P.N.; Boland, M.J.; Creamer, L.K.; Denton, H.; Edwards, P.J.B.; Holt, C.; Jameson, G.B.; Kontopidis, G.; Norris, G.E.; Uhrínová, S.; Wu, S.Y. Milk protein structure—what can it tell the dairy industry? Int. Dairy J. 2002, 12, 299.
  • Dufour, E.; Marden, M.C.; Haertlté, T. β-Lactoglobulin binds retinol and protoporphyrin IX at two different binding sites. FEBS Lett. 1990, 277, 223.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.