研究・研究者
研究会・セミナー
| 演 題 | 「Chemistry Meets Biology: Understanding of Structural Requirement for Drug Discovery Through the Lens of Computational Microscope」 |
|---|---|
| 日 時 | 2013年05月24日(金) 14:00 より 15:00 まで |
| 講演者 | Prof. Supa Hannongbua (Kasetsart University, Thailand) |
| 場 所 | 山手3号館2階西、共通セミナー室 |
| 概 要 | Increasing of high performance computing technology, computational chemistry has the opportunity to make unprecedented contributions to molecular design for bioactive compounds and functional materials. This lecture will demonstrate a systematic study on design, synthesis and discovery of new potent HIV-1 Reverse Transcriptase (HIV-1 RT) inhibitors. Computer-Aided Molecular Design methods, including 3D-QSAR, quantum chemical calculations, virtual screening, de novo design, combinatorial library design, protein-ligand interaction simulation, large-scale molecular dynamics simulations, drug-likeness analysis and ADME/T (Adsorption, Distribution, Metabolism, Excretion and Toxicology) prediction, have been used to investigate structural and energetic properties of the Non-nucleoside reverse transcriptase inhibitors (NNRTIs). In addition, biophysical experiments have been also performed to verify the computational design based on several biophysical technologies, such as biologic al activity assays, X-ray crystallographic and NMR spectroscopic studies, and enzyme kinetics study, which can be used to determine ligand-receptor interaction. Based on the obtained structural and energetic properties, these can lead to understanding of structural requirement for the next generation HIV-1 RT inhibitor for developed as high potent NNRTIs. |
| お問合せ先 | 加藤晃一 |
