Spectroscopic (IR and NMR), DFT, PASS prediction, ADMET and molecular docking studies of thiosemicarbazones of monocarbonyls

Abstract

The IR spectra were recorded in the range of 4000-600 cm^-1 and compared with the theoretically obtained spectra. The chemical shifts of NMR ¹³C and ¹H were calculated using the GIAO method, and the results obtained were compared with experimental data. The optimized molecular structure and stability analysis of the aztreonam compound were calculated using the theoretical level of DFT/B3LYP/6–311G(d,p). The molecular electrostatic potential, chemical characteristics and HOMO-LUMO energies were also calculated. Pharmacological evaluation in silico showed that the named molecule has similarities with the drug and ADMET properties. The results of the ADMET study also indicate that the molecule can be used in anti-tuberculosis therapy to create new drugs. In addition, molecular docking analyses were performed to determine the most active sites of binding of the compound to the target protein. The molecules are connected to the 7EL8 protein, while the free binding energy of thiosemicarbazones is -6.35768 and -6.93039 kcal/mol.