DFT, Molecular Docking, Molecular Dynamics Studies of (E,E)-3-Methyl2,5-bis(4-methylbenzylidene)cyclopentano

Abstract

In this study, structural, spectroscopic and electronic properties of ( E , E )-3-methyl-2,5-bis(4- methylbenzylidene)cyclopentanone compound, which is reported to have antibacterial activity, were investigated using density functional theory, B3LYP level and 6-31G(d,p) basis set. Vibrational wavenumbers for the carbonyl group in the molecular structure were calculated by density functional theory and compared with the experimental results. Global descriptors determining the reactivity of the compound were calculated from HOMO-LUMO molecular orbital analysis. An insight into the bioactive properties of this compound was provided by drug-likeness and ADMET studies. On the other hand, the antibacterial properties of the compound were investigated by molecular docking studies of the proten-ligand interaction mechanism at the Staphylococcus aureus binding site. The results of the docking studies were validated by analysing the RMSD and RMSF graphs obtained from the molecular dynamics simulation study performed for 10 ns.