Fig. 1

In silico molecular docking analysis and molecular dynamics simulation between oligomer DOCAs and apical sodium bile acid transporter (ASBT). A Substrate-binding cavity colored in back born structure of ASBT and B docking simulation of oligomeric DOCAs (monoDOCA, bisDOCA, and tetraDOCA) to the pore of ASBT. C Binding affinities of oligomeric DOCAs to ASBT. After MD simulation, D the interaction energy over the time range of 0 to 100 ps during MD simulation and average interaction energy. E Stabilized binding poses of oligomeric DOCAs, and F categories and counts of interactions between oligomeric DOCAs and ASBT