DFT-QSAR and Docking Studies of 2-[5-(aryloxymethyl)-1,3,4-oxadiazol-2-ylsulfanyl] acetic acids Derivatives against Bacillus subtilis

摘要

Density Functional theory (DFT), Quantitative Structure Activity Relation (QSAR) and docking methods were used to observed the anti-bacteria activity of 2-[5-(aryloxymethyl)-1,3,4-oxadiazol-2-ylsulfanyl] acetic acids derivatives. Several descriptors such as Highest Energy Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), LogP, molecular weight, dipole moment, chemical hardness, chemical potential and solvation energy obtained via DFT method were employed to develop QSAR model. This was used to predict the bioactivity (IC50) that fitted well with the observed IC50. More so, every studied compound was docked against B. subtilis cell line (1a6f) and the binding energy obtained from ligand-receptor interactions were reported.