Exploring the therapeutic potentials of bidentate ligands derived from benzohydrazide and their mononuclear transition metal complexes: insights from computational studies

In the twenty-first century, we are witnessed of a large number of infectious ailments which spread very quickly worldwide and effect the public health significantly. Thus, in the current research, with the aim of a suitable malaria and oxidant controlling agent, micro-assay, DPPH and ABTS protocols were conducted against previously synthesized and well-characterized (mass spectrometry, NMR (¹H and ¹³C), powder XRD, IR, electronic spectra, TGA magnetic moment, molar conductivity and SEM) hydrazone ligands (1–2) and their Co(II), Ni(II), Cu(II), Ni(II) metal complexes (3–10) of benzaldehyde derivatives and 3,5-dichlorobenzohydrazide. The biological assessment revealed that the (8), (9), (10) complexes were more potent to inhibit the malarial and oxidant infections although the complex (10) has highest ability (0.42 ± 0.05 µM for antimalaria and 1.98 ± 0.09–99 ± 0.08 µM for antioxidant) to control these diseases with comparable IC₅₀ value to quinine and ascorbic acid. Moreover, molecular docking (against 8E1Z and 1U5A proteins), DFT and ADMET investigations were examined against the highly potent HL² ligand and its (7–10) complexes to corroborate the acquired biological findings. The theoretical investigations also advocate the more potency of complex (10) through significant binding affinity, binding modes, hardness, softness, etc.