Computational Studies on Functions and Reactions of Prostaglandin Synthases

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K05411
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Organic chemistry
• Research Institution: Ibaraki University
• Principal Investigator: MORI Seiji 茨城大学, 理学部, 教授 (50332549)
• Co-Investigator(Kenkyū-buntansha): 海野 昌喜 茨城大学, 理工学研究科, 教授 (10359549)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 量子化学計算 / QM/MM法 / プロスタグランジン / 酵素 / 反応機構

Outline of Final Research Achievements

The present studies are aimed for the functions and reaction mechanisms of prostaglandin synthases.
(1) Prostaglandin H2 synthase (cyclooxygenase): We investigated COX-2 catalyzed reaction of arachidonic acid, and we found that the activation energies for the proton abstraction step depend on the conformations of the substrate.
(2) Lipocalin-type prostaglandin D synthase: This synthase catalyzed isomerization of prostaglandin H2, and we found a pathway which involves nucleophilic attack of the thiolate ion of cysteine residue into an oxygen of endoperoxide. We also examined electronic and bonding states of bilin reductase-substrate complex.

Free Research Field

理論・計算化学、理論有機化学