*3.3. Molecular Docking*

The structures of [(HPL)(PA)] and [(HPL)(TCNQ)] were obtained in PDBQT format using the OpenBabelIGUI tool (http://openbabel.org/wiki/Main Page; accessed 1 March 2022) [20]. The structure0 s energy was reduced by 500 steps utilizing the MMFF94 force field and conjugation of gradient optimization procedure using PyRx-Python prescription 0.8 [21]. The RCSB protein data library was used to get the 3D crystal structures of both receptors [22]. Natural bonding and other heterogeneous atoms were removed from both acceptors by BIOVIA Discovery Studio Visualizer. The Kollman charges of the receptor were calculated, and polar hydrogen atoms were placed into the receptor using the AutoDock tool [23]. The Geistenger method was used to assign partial charges. Docking calculations were performed using AutoDock Vina [24]. The resultant docked positions were examined to check the interactions using DS Visualizer.
