Molecular Docking of Silibinin and Chalcone

Molecular docking was performed using the Autodock Vina software (USA). The molecular structure of silibinin and trans-chalcone was prepared from pubchem (https://pubchem.ncbi.nlm.nih.gov/) (Figure 1). Then, energy minimization was performed using Avogadro software (https://avogadro.cc) to provide a stable 3D structure. For insulin, two natural (3I40) and denatured (1SF1) structures were fetched from the RCSB protein database (https://www.rcsb.org). First, water molecules in the crystal structure were removed manually. Then, polar hydrogens and Gasteiger charges were added for both ligands and proteins using Autodock Tools software. All rotating bands of the active ligand were considered. Docking was performed blindly, and the search space was considered large enough for the entire protein, as all the protein surface was available to the ligand. The 2D protein-ligand interactions were demonstrated using LIGPLOT software (https://bio.tools). 3D images were also drawn using VMD software (https://www.ks.uiuc.edu).