title: Theoretical investigation of interaction of sorbitol molecules with alcohol dehydrogenase in aqueous solution using molecular dynamics simulation.
abstract: The nature of protein-sorbitol-water interaction in solution at the molecular level, has been investigated using molecular dynamics simulations. In order to do this task, two molecular dynamics simulations of the protein ADH in solution at room temperature have been carried out, one in the presence (about 0.9 M) and another in the absence of sorbitol. The results show that the sorbitol molecules cluster and move toward the protein, and form hydrogen bonds with protein. Also, coating by sorbitol reduces the conformational fluctuations of the protein compared to the sorbitol-free system. Thus, it is concluded that at moderate concentration of sorbitol solution, sorbitol molecules interact with ADH via many H-bonds that prevent the protein folding. In fact, at more concentrated sorbitol solution, water and sorbitol molecules accumulate around the protein surface and form a continuous space-filling network to reduce the protein flexibility. Namely, in such solution, sorbitol molecules can stabilize a misfolded state of ADH, and prevent the protein from folding to its native structure.
authors.affiliation: Department of Chemistry, Faculty of Sciences, Shahid Beheshti University G.C., Evin, Tehran, Iran. homayoon69@yahoo.com
authors.forename: Homayoon
authors.initials: H
authors.lastname: Bahrami
authors.forename: Mansour
authors.initials: M
authors.lastname: Zahedi
authors.forename: Ali Akbar
authors.initials: AA
authors.lastname: Moosavi-Movahedi
authors.forename: Homa
authors.initials: H
authors.lastname: Azizian
authors.forename: Massoud
authors.initials: M
authors.lastname: Amanlou
mesh_terms: D000426:Alcohol Dehydrogenase / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D017510:Protein Folding; D012996:Solutions / Q000737:chemistry; D013012:Sorbitol / Q000737:chemistry* / Q000378:metabolism; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water; D013012:Sorbitol; D000426:Alcohol Dehydrogenase