著者

中馬 寛

出版者

The Society of Synthetic Organic Chemistry, Japan

雑誌

有機合成化学協会誌 (ISSN:00379980)

巻号頁・発行日

vol.45, no.11, pp.1098-1106, 1987-11-01 (Released:2009-11-13)

参考文献数

62

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The function of a bioactive peptide is often dictated by the bioactive conformation that fits into its receptor. Conformational energy calculations (Molecular Mechanics) as well as various experimental methods have been used for this purpose. On the other hand, recent molecular dynamics simulations of proteins have provided us the new dynamic picture of protein structures. These theoretical methods are thought to play an important role in elucidating the receptor mediated events of bioactive peptides and in the drug design based on their conformations.The objectives of this review are (1) to provide an introduction to the field of conformational energy calculations and molecular dynamics for peptides; (2) to explain how we can find the bioactive conformation by using conformational energy calculations; and (3) to describe the application of the above methods for defining the bioactive conformation of an opiate peptide, Morphiceptin, as one example.

著者

鈴木 一郎 土屋 優子 重永 章 根本 尚夫 中馬 寛 渋谷 雅之

出版者

公益社団法人 日本化学会・情報化学部会

雑誌

ケモインフォマティクス討論会予稿集 第24回情報化学討論会

巻号頁・発行日

pp.J30, 2001 (Released:2001-10-24)

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Recently we have developed several enediyne model compounds which posses DNA damaging abilities. In the course of our studies, we often encountered the loss of the DNA damaging abilities of these models in buffer solutions, while the cycloaromatization reaction of them were proceeded via biradical pathway in non-polar media. To overcom this problem, we designed enediyne model compounds which have an electron-withdrawing group on the benzylic radical forming centers (p-radical center).These models cycloaromatized to gave products derived from the biradical, not the zwitterion, in both polar and non-polar media and showed potent DNA cleaving ability. Intuitively, the effect of introducing electron-withdrawing groups may be rationalized that a p-acceptor group destabilizes the benzylic cation to diminish the contribution of the zwitterionic mesomer and therefore enhance the radical character. In this paper, we report the theoretical aspects of this type of bieadicals in detail.

著者

坂本 久美子 中田 栄子 佐々木 幹夫 Ghaibeh A. Ammar 中馬 寛 山内 あい子

出版者

日本医療薬学会

雑誌

日本医療薬学会年会講演要旨集

巻号頁・発行日

vol.16, 2006-09-01