Molecular Modeling of Lipid Peroxidation Inhibition by α-tocopherol
Novikova P. Y., Krasilnikov P. M.
"Математика. Компьютер. Образование". Cб. трудов XV международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2008. Vol. 3, 200pp. Pp. 18-25. (accepted)
Molecular dynamics studies of interaction of oxidized lipid and α-tocopherol in membrane is considered. Reduction of distance between active sites of two molecules (that allows the reaction to proceed) is achieved when oxidized lipid tail bends forward to membrane surface and tocopherol goes into the hydrophobic membrane layer. There is an energetic steady state in lifted oxidized tail conformation of phospholipids. In the model system it was showed that hy-drogen bond is formed between hydroxyl group of α-tocopherol’s chromanol ring and car-boxyl group of phospholipid
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