| Project/Area Number |
61870085
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| Research Category |
Grant-in-Aid for Developmental Scientific Research
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| Allocation Type | Single-year Grants |
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| Research Field |
Chemical pharmacy
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| Research Institution | University of Tokyo |
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Principal Investigator |
ITAI Akiko Faculty of Pharmaceutical Sciences, University of Tokyo, 薬学部, 助手 (60012647)
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| Co-Investigator(Kenkyū-buntansha) |
SHUDO Koichi Faculty of Pharmaceutical Sciences, University of Tokyo, 薬学部, 教授 (50012612)
IITAKA Yoichi Department of Medicine, Teikyou University, 医学部, 教授 (90012591)
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| Project Period (FY) |
1986 – 1988
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| Project Status |
Completed (Fiscal Year 1988)
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| Budget Amount *help |
¥4,300,000 (Direct Cost: ¥4,300,000)
Fiscal Year 1988: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1987: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1986: ¥2,700,000 (Direct Cost: ¥2,700,000)
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| Keywords | computer drug design / structure-activity relationaships / computer graphics / softwares / molecular superposition / ドッキング・スタディ / コンピュータ・グラフィックスソフトウェア / ソフトウェア開発 / コンピュータ分子設計 / ドラッグデザイン |
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| Research Abstract |
Computer and three-dimensional computer graphic (3D-CG) are the powerful tools for rational drug design. They facilitate our understandings about 3-D structures and molecular recognition by biological macromolecules, as well as provide us logicality and quantitativity. Computer simulations such as molecular interactions, physical properties can give us useful informations for designing new active structures. But, these techniques are not efficient for generating active molecules with new skeletal structures. The aim of this research is developing new methods and softwares for computer drug design using 3D-CG. We have developed two program systems on the basis of drug-receptor theory. The one is for the case where the receptor structure is known. Various data calculated at each 3-D grid point inside the drug binding site of receptor, exhibiting physical and chemical properties of the site, are used for estimating the interaction energy between drug and receptor in realtime. By this method, we can easily elucidate structure-activity relationships and mechanisms of biological reactions, and furthermore construct new structures which can well fit to the drug binding site of the receptor. The other is for the case where the receptor structure is unknown. Superposing molecules on 3D-cg is one of the most efficient way of comparing plural active compounds. Our method is superposing molecules in terms of physical and chemical properties instead of atomic positions in the conventional way. This method enabled to explain the Structure-activity relationships between compound with quite different structures.
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