The protein selected for the cardioprotective study was peroxisome proliferator activated receptors (PPARa) with PDB ID: 1K7L. Three-dimensional (3D) structures were downloaded from a protein data bank (www.rcsb.org). Protein was prepared by eliminating water and small molecules by using Pymol software. Chemical constituents, such as tenasogenin, cissogenin, tenacigenin-C, tenacigenoside, and dresgenin from MT and 6-methyl-1-octanol, diethyl phthalate, methyl hexadecanoate, 3, 3-dimethylhexanal, and lupeol from SR, were selected as the ligands. PubChem was used to retrieve the 3D structures of ligands in SDF format, and Openbabel 2.3.2 was used to convert them to PDB format. Ligands, important chemical constituents, and targets in PDB format were loaded into autodock vina PyRx. The binding energy with the least RMSD (upper and lower) were selected and expressed in kcal/mol. At the first dock, the pdb.qt files for protein and ligand were prepared.7,8 The ligands and targets in pdb.qt format were loaded into Pymol for visualization. From the visualization, the number of hydrogen bonds and sequence of amino acids to which the ligand bound were obtained.

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