Computational Study on the Comparative Differences in the Activity of Inhibitors of Human versus Rat Alpha-Glucosidase

• 作者: Genzoh Tanabe Isao Nakanishi Kazuko Shimada Osamu Muraoka Shinya Nakamura
• 来源期刊: 药物化学期刊(英文)
• 学科: 医学
• 关键词: HOMOLOGY Modeling MM/PBSA ALPHA-GLUCOSIDASE Salacinol ACARBOSE Species DIFFERENCE
• 年，卷（期）: 2017,（2）
• 页码范围: 19-28
• 页数: 10页
• 分类号: R73

摘要

Differences between the inhibitory activities of specific compounds on analogous enzymes isolated from different animal species are one of the critical issues to evaluate when exploring structure-activity relationships. The activity of acarbose is about ten times stronger in rat than in human, and that of neosalacinol is similar in both species. Binding affinities of acarbose and neosalacinol to four catalytic domains of alpha-glucosidases in human and rat were compared to investigate the cause of activity differences among species. Species difference was brought about complicatedly by the balance of interaction with four domains, and the result was indicated that larger ligand would show larger species difference in activity.