Molecular dynamics simulation study of the interaction between estrogen receptor β and the effective components of Asarum

摘要

The targeted agonist of estrogen receptor beta 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 beta 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 beta. The stable structures of Caribine, AC1NSTM8 and Kaempferol with estrogen receptor beta 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 beta were the main reason for stability of the Kaempferol-estrogen receptor beta complex. The results provided a theoretical guide for the study and analysis of efficient agonists of estrogen receptor beta and the utilization of Asarum.