Molecular docking investigation for Indonesian H274Y mutant neuraminidase type 1 with neuraminidase inhibitors

• 作者: Rosari Saleh Sigit Jaya Herlambang
• 来源期刊: 美国分子生物学期刊(英文)
• 学科: 医学
• 关键词: MOLECULAR DOCKING NEURAMINIDASE INHIBITOR Resistance
• 年，卷（期）: 2012,（1）
• 页码范围: 49-59
• 页数: 11页
• 分类号: R73

摘要

The aim of this study is to get insight the interaction between Indonesian H274Y mutant neuraminidase with four inhibitors. Not only to seek preferable inhibitor to be used, but also to investigate the interaction occurred, especially hydrogen bonds formed. Hydrogen bonds analysis and its interaction energies calculation showed that zanamivir is the most preferable inhibitor with 13 hydrogen bonds formed and –439.96 kcal/mol. Laninamivir would be an alternative inhibitor since it has 10 hydrogen bonds and –307.19 kcal/mol. The investigation of ΔSAS showed almost all active site residues buried when interacted with inhibitors. Only a few residues have an increases ΔSAS. Lipinski rule analysis showed that zanamivir and laninamivir would be best taken by injection or inhalation.