title: Structural and dynamic properties of thymopoietin mimetics.
abstract: We propose a hypothesis that the T-cell receptor is a possible target of thymic hormones. We modelled the conformational dynamics of thymopentin and its structural variants in solution, as well as the interactions of these short peptides with the proposed molecular target. Thymopentin is a five-amino-acid fragment of the thymic hormone thymopoietin (residues 32 to 36) that reproduces the immunomodulatory activity of the complete hormone. Using molecular dynamics and flexible docking methods, we demonstrated high-affinity binding of thymopentin and its prospective mimetics with the T-cell receptor. The calculated biological activity spectra of thymopentin and its two promising modifications can be used in immunomodulatory activity screenings with live systems.
authors.affiliation: a Institute of Cell Biophysics, Russian Academy of Sciences , Moscow region, Institutskaya street, 3, Pushchino , 142290 , Russia .
authors.forename: Maxim S
authors.initials: MS
authors.lastname: Kondratyev
authors.forename: Sergey M
authors.initials: SM
authors.lastname: Lunin
authors.forename: Artem V
authors.initials: AV
authors.lastname: Kabanov
authors.forename: Alexandr A
authors.initials: AA
authors.lastname: Samchenko
authors.forename: Vladislav M
authors.initials: VM
authors.lastname: Komarov
authors.forename: Evgeny E
authors.initials: EE
authors.lastname: Fesenko
authors.forename: Elena G
authors.initials: EG
authors.lastname: Novoselova
mesh_terms: D006801:Humans; D007155:Immunologic Factors / Q000737:chemistry; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D018716:Molecular Mimicry; D009842:Oligopeptides / Q000737:chemistry*; D013946:Thymopoietins / Q000737:chemistry*
chemical_list: D007155:Immunologic Factors; D009842:Oligopeptides; D013946:Thymopoietins
keywords: mimetics; molecular docking; molecular dynamics; thymopentin; thymopoietin