Results of molecular docking using GOLD and Autodock programs along with some of the electronic parameters calculated for the known inhibitors and hit compounds.
Additional file 1: Fig. S1. In silico molecular docking analysis for estimated Ki and binding energy of oligomeric DOCAs to ASBT. Fig. S2. A Residue interacting of monoDOCA and bisDOCA to the ASBT bin
Molecular docking using models of receptor (protein) and ligand (Testosterone) was carried out using Schrodinger Glide Maestro, USA software. GPCR 205 displayed highest docking score of -8.3Kcal/mol.
