*3.6. In Silico Studies*

Human proteins targeted by extract components were predicted using the bioinformatics platform STITCH. Docking calculations were conducted using AutoDock Vina PyRx 0.8 software. Crystal structure of the target protein was derived from the Protein Data Bank (PDB) with PDB ID as follows: 7LR0 (TRPV1). In order to prepare the protein for the docking simulation, all the water molecules and the co-crystalized heteromolecules

were removed, followed by addition of hydrogen atoms and neutralization using Kollman united-atom charges. The dimensions of the grid box were 60 × 60 × 60 with 0.375 Å distance between points. Autodock4 and Lamarckian genetic algorithms were used to dock 250 conformations for each test compound (Molinspiration database). The Discovery Studio 2020 visualizer was employed to investigate the protein–ligand non-bonding interactions.
