title: Analysis of Potential Binding Sites of 3,5,4'-Trihydroxystilbene (Resveratrol) and trans-3,3',5,5'-Tetrahydroxy-4'-methoxystilbene (THMS) to the GAPDH Molecule Using a Computational Ligand-Docking Method: Structural and Functional Changes in GAPDH Induced by the Examined Polyphenols.
abstract: The presented study analyzed potential binding sites of 3,5,4'-trihydroxystilbene (resveratrol, RSV) and its derivative, trans-3,3',5,5'-tetrahydroxy-4'-methoxystilbene (THMS) to glyceraldehyde 3-phosphate dehydrogenase (GAPDH). The effects of stilbene analogs on the structure of GAPDH were determined by fluorescence spectroscopy and ζ potential measurements. To what extent the studied compounds affect the activity of the enzyme was also assessed. A computational ligand-docking study showed that there are 11 potential binding sites of RSV and 8 such sites of THMS in the GAPDH molecule. While resveratrol does not significantly affect the activity of the dehydrogenase upon binding to it, THMS leads to approximately 10% inactivation of this enzyme. THMS has no effect on GAPDH inactivation induced by the superoxide anion radical, in contrast to resveratrol, which increases dehydrogenase inactivation.
authors.affiliation: †Department of Molecular Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz, Poland.
authors.forename: Aleksandra
authors.initials: A
authors.lastname: Rodacka
authors.affiliation: †Department of Molecular Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz, Poland.
authors.forename: Joanna
authors.initials: J
authors.lastname: Strumillo
authors.affiliation: ‡Laboratory of Computer and Analytical Techniques, Faculty of Biology and Environmental Protection, University of Lodz, Banacha 12/16, 90-237 Lodz, Poland.
authors.forename: Eligiusz
authors.initials: E
authors.lastname: Serafin
authors.affiliation: †Department of Molecular Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz, Poland.
authors.forename: Mieczyslaw
authors.initials: M
authors.lastname: Puchala
mesh_terms: D000975:Antioxidants / Q000378:metabolism / Q000494:pharmacology; D020134:Catalytic Domain / Q000187:drug effects; D005987:Glyceraldehyde-3-Phosphate Dehydrogenases / Q000737:chemistry* / Q000378:metabolism*; D008024:Ligands; D062105:Molecular Docking Simulation; D059808:Polyphenols / Q000378:metabolism / Q000494:pharmacology; D000077185:Resveratrol; D013267:Stilbenes / Q000378:metabolism* / Q000494:pharmacology*; D013481:Superoxides / Q000494:pharmacology; D014364:Tryptophan
chemical_list: D000975:Antioxidants; D008024:Ligands; D059808:Polyphenols; D013267:Stilbenes; C531210:trans-3,3',5,5'-tetrahydroxy-4'-methoxystilbene; D013481:Superoxides; D014364:Tryptophan; D005987:Glyceraldehyde-3-Phosphate Dehydrogenases; D000077185:Resveratrol