Molecular interaction, Drug suitability and Protein-Ligand Interaction on 4-chloro-4′-methylbutyrophenone by spectroscopic and DFT approaches

The present study, investigate the title compound utilizing density functional theory (DFT) at the B3LYP/ 6-311++G(d,p) level of theory. Vibrational spectroscopic techniques (FT-IR and UV-Visible, and 1 H and 13C NMR) spectroscopy were employed experimentally and theoretically. Frontier molecular orbital (FMO) analyses give valuable insights into the electronic properties of the 4C4MBP molecule. The HOMO-LUMO energy gap value for the title compound is 0.27408 eV. For this Ramachandran plot study is used to display the distribution of torsional angles in a protein structure. The pharmaceutical quality of the 4C4MBP molecule, the drug-likeness property was studied. Molecular docking technique is used to check the biological activity of the molecule with the target protein. The studies reveals that the binding affinity between 4C4MBP and the 6C71 protein receptor, exhibiting a binding affinity of-7.3 kcal/mol on serine and aspartic acid residues, with an average bond distance of 2.25 & Aring;. The protein-ligand interaction signifies the promising potential of the ligand targeting specific receptor, thereby combating drug-resistant strains of Pseudomonas putida S16 for the present and the future.