Computer-aided screening of perspective peptide thymomimetics
Kondratyev M.S., Kabanov A.V., Komarov V.M.
"Математика. Компьютер. Образование". Cб. трудов XVII международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2010 (in press). (accepted)
In the present work the spatial organization and features of electronic structure of the major and the modified forms of thymogen (Glu-Trp, EW) – the regulatory dipeptide and thymus hormone mimetic were investigated using the methods of computational chemistry. The comparative analysis of the spectra of potential biological activity of all described dipeptides was made on the basis of program PASS. The Ala-Trp modification displayed a number of more strong positive features for biological activity, rather than initial dipeptide, that allows us to recommend this derivative for the further investigations as a possible thymogen substitution.
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