農学部研究紹介2017-2018_英語版

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Molecular simulationDatabase analysisNew knowledge ofstructure-activity relationship Laboratory of Bioorganic ChemistryKojiUMEZAWAAssistantProfessorBioinformatics,Biophysics, Molecular Dynamics Simulation, Molecular Modeling, Computational Structural BiologyMoleculehasalotofpossibleconformationsatroomtemperature.Thereshouldbeabiologicallyactiveconformation.Theactiveconformationisinterestingandprovidesakeytointerpretthebiologicalfunction.However,itisdifficulttocharacterizethatconformation.Then,wehaveusedmoleculardynamicssimulationanddatabaseanalysistofigureouttherelationshipofmolecularconformationanddynamicswiththebiologicalactivitysuchasproteinfolding,ligandrecognition,post-translationalmodificationeffects,andligand-association/dissociationcontrol.Ourcurrenttopicsdescribedbelowhavebeenstudied.Free energy calculation and sampling conformational ensemble for protein folding and protein-ligand bindingCDRelationship between structural information and function has been explored computationally.We have developed molecular modeling and programing to study ligand-binding mechanism.Division of Bioscience and BiotechnologySearching new ligand-binding site from database based on similarity of local 3D structureDeveloping coarse-grained model of biomolecule to study effects of post-translational modification (e.g. phosphorylation) on intermolecular interactionMoleculeActivityBComputationalBiologyStructural・theoretical models・dynamics, flexibility・solvation・binding partner・active conpormation・appinity, kinetics tーFunction ーーStructure ーUnderstandingligand-binding mechanismBindingprocess・Molecular modeling・Programingin silicostudymodification?signaling?Laboratory of Chemistry for Functional BiomoleculesAyumiTSUTSUI, Ph.D. Assistant professorKeywords ;BioactivityChemical Biology, Organic synthesis, Ourgroupcollaboratewithprof.Fujitagroup.Toincreasebioactivities,wedesignandsynthesizeanalogsofbioactivenaturalproductswhichwasfoundbyhisgroup.Ourresearchfieldareanti-cancer,inhibitionofAβfibllization,mechanismofoxidativestresstogivecells,andsoon.Ourresearchmethodsareorganicsynthesis,instrumentalanalysis(NMR,MSandHPLC)andcellbasedassay(Cytotoxicity.WesternblotandFluorescenceanalysisetc.).Inourlaboratory,studentspracticepresentationfortheirworksandalsohaveNMRorjournalstudymeeting.1. Effects to cells by AGEs which produced by polyamines and carbohydrates.ACThereaction mixture was purified and analyzed. Reaction (Left), Analysis of data (Right)Division of Bioscience and Biotechnology2. Anti-breast cancer activity of anacardicacids analogs.PhotoPhoto11