In-silco and in-vitro Biological Evaluations and Experimental Spectroscopic Characterization of Isoniazid-benzoic Acid Drug Complexes

This research is aimed at developing two new computed tomography complexes that may become a better antidiabetic and anti-inflammatory agent for clinical testing. The formation of salts from isoniazid and benzoic acid/aspirin compounds functioning as acceptor and donor molecules, new organic charge-transfer molecules were synthesized. By using a various instrumental techniques, such as UV-visible, FT-IR, powder XRD, and NMR spectroscopic methods, the synthesised charge transfer complexes were characterised and structurally verified. Chemicals are examined using molecular docking studies with several protein types, including 1HNY.pdb, 1PGG.pdb, and 4-COX.pdb. Molecular electrostatic potential mapping and Mulliken charge distribution techniques have been used to compare docking results. Results show that both complexes IAC and IBC have almost the same binding constant value with 1HNY.pdb. Besides, IBC has a more binding constant than the IAC with inflammatory proteins (1PGG.pdb and 4-COX.pdb). The chemical potential and electrophilic index determined by the frontier molecular orbitals using the DFT approach account for the complexes' reactivity. These findings indicate that IBC has a higher electron affinity than IAC, as indicated by its higher electrophilic index. The complex IAC should have nine sets of peaks in protons and it has obtained seven sets in thespectrum. Two singlet peaks at 10.6 and 10.0 ppm have appeared which correspond to the amine protons of the isoniazid unit. This is also reflected in the in-vitro biological studies, which shows IAC having better activity in anti-diabetic studies whereas IBC has better activity in anti-inflammatory studies. The carboxyl group shows higher negative value due to conventional electron withdrawing nature. Interestingly, carbon which is directly connected to the pyridine nitrogen in the ring hasa more negative value. This is due to higher electron withdrawing nature of the nitrogen that pulls electron towards itself.