Molecular docking study of chlorogenic acid as a hyaluronidase inhibitor

摘要：

Hyaluronidases are enzymes degrading hyaluronic acid, which is an important component in all tissues and body fluids. Flexible docking simulation between hyaluronidase and chlorogenic acid as a potent hyaluronidase inhibitor with IC50 value 2.25mmol/L was performed using ArgusLab docking method and the binding free energy of the docked complex is -10.33 kcal/mol. The binding mode of interaction at the active site was investigated. The hydrogen bonds could be formed between chlorogenic acid and hyaluronidase amino acid residues Glu477 and Glu582. Moreover, there are hydrophobic space interactions between phenyl group of chlorogenic acid and the amino acid residues Ala407 and Val411. This study could be useful for the virtual screening in the development of new hyaluronidase inhibitors.

作者: Huajun LUO Junzhi WANG Yuan ZHOU Kun ZOU

作者单位: Hubei Key Laboratory of Natural Products Research and Development, College of Chemistry & Life Science China Three Gorges University Yichang, Hubei 443002, China

会议类型: 国际会议

会议名称: The 4th International Conference on Bioinformatics and Biomedical Engineering(第四届IEEE生物信息与生物医学工程国际会议 iCBBE 2010)

会议地点: 成都

会议语种:英文

页码: 1-4

在线出版日期: 2010-06-18（万方平台首次上网日期，不代表论文的发表时间）