Molecular dynamics simulation study of the interaction between estrogen receptor β and the effective components of Asarum
Konferenz: BIBE 2018 - International Conference on Biological Information and Biomedical Engineering
06.06.2018 - 08.06.2018 in Shanghai, China
Tagungsband: BIBE 2018
Seiten: 5Sprache: EnglischTyp: PDFPersönliche VDE-Mitglieder erhalten auf diesen Artikel 10% Rabatt
Zhang, Lilei (College of Chemistry and Environmental Engineering, Hubei University for Nationalities, EnShi, 445000, China & College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, 471022, China)
Liu, Xiaojie; Zhang, Jingxiao (College of Chemistry and Environmental Engineering, Hubei University for Nationalities, EnShi, 445000, China)
The targeted agonist of estrogen receptor β was predicted from the effective components of Asarum, which is a famous Chinese herbal medicine. In addition, the interactions between the active ingredients of Asarum and estrogen receptor β were studied by molecular docking and molecular dynamics methods. The results showed that the selected compounds of Caribine, AC1NSTM8 and Kaempferol have the higher binding affinities with estrogen receptor β. The stable structures of Caribine, AC1NSTM8 and Kaempferol with estrogen receptor β were separately obtained by the molecular dynamics method respectively. The hydrophobicity interactions and hydrogen bonds were the key factors for their corresponding activities. The order of complex stability was Kaempferol> AC1NSTM8> Caribine, where the three hydrogen bonds formed by Kaempferol and three residues (Glu305, His475 and Leu298) of estrogen receptor β were the main reason for stability of the Kaempferol-estrogen receptor β complex. The results provided a theoretical guide for the study and analysis of efficient agonists of estrogen receptor β and the utilization of Asarum.