Spectroscopic (FT-IR, FT-Raman, NMR and UV–visible), ADMET and molecular docking investigation of aztreonam as anti-tuberculosis agent

Abstract

The FT-IR and FT-Raman spectra was recorded within the range of 4000 -500 cm−1 and compared with the theoretically obtained spectra. The 13C and 1H NMR chemical shifts have been calculated using the GIAO technique, and the output has been compared with experimental data. The optimized molecular structure and stability analysis of the aztreonam compound have been calculated by the DFT/B3LYP/6–311++G(d,p) level of theory. The molecular electrostatic potential, chemical descriptors, and HOMO-LUMO energies were also calculated. The in silico pharmacological evaluation shows that the title molecule exhibit drug-likeness, and ADMET properties. The ADMET results also indicate that the molecule can be employed in anti-tuberculosis treatments to discover new drugs. Furthermore, molecular docking analyses have been performed to understand the most active binding sites of the compound with the target protein. The molecules are docked with the PknB protein, with free binding energy values of Aztreonam is -7.25 and Mitoxantrone is -6.79 kcal/mol.

Keywords

• FT-IR
• FT-Raman
• DFT
• Spectroscopic
• ADMET
• Molecular docking