2.6. Molecular Docking Study

An AutoDock Vina software (v.1_1_2) was used for the in silico evaluation [29]. The crystal structure of the Human neutrophil elastase was downloaded from the Protein Databank (PDB ID: 1H1B). The 3D structures of ligands were constructed in the Chem3D program. AutodockTools (ADT v1.5.6) carries out the hydrogen supplementation, Gasteiger charge measurement of protein atoms, and selection of ligand flexible torsions. Center at 18.6, 11.8, and 22.8 (x, y, z) of grid box was determined. The binding affinity energy was provided as docking scores and shown in kcal/mol. Biovia Discovery Studio client 2020 analyzed the visualization of the best docking interactions [30].