Ab-initio study of pyrrole ring deformation in the indole group of 5-HT interacting with water molecules

Kei Odai*, Tohru Sugimoto, Etsuro Ito

*この研究の対応する著者

研究成果: Article査読

1 被引用数 (Scopus)

抄録

5-Hydroxytryptamine (5-HT; serotonin) regulates metab-olism and various homeostatic mechanisms in the body, and is involved in depression. These complicated functions of 5-HT are supported by several 5-HT receptor and 5-HT transporter subtypes. The development of agonists/antagonists and activators/inhibitors of 5-HT receptors and transporters is a strong target for drug studies. Toward this purpose, we calculated the confor-mations and electrical states of ionized 5-HT in aqueous solution using ab-initio methods. When we assumed an ionized 5-HT molecule and three surrounding water molecules, the hydrogen bond network for these four molecules formed a ring shape, resulting in deformation of the pyrrole ring in the indole group of 5-HT. To our knowledge, this is the first finding demonstrating deformation of the indole skeleton. The findings suggest that the direct involvement of water in the binding between 5-HT and its receptors and transporters should be taken account when designing candidate 5-HT active compounds.

本文言語English
ページ(範囲)127-131
ページ数5
ジャーナルBiophysics and physicobiology
16
DOI
出版ステータスPublished - 2019

ASJC Scopus subject areas

  • 生物理学
  • 生化学
  • 分子生物学
  • 生理学
  • 生化学、遺伝学、分子生物学(その他)

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