S-4-methylbenzyl--N-(2-methoxybenzylmethylene)dithiocarbazate ligand, 1, prepared from S-(4-methylbenzyl)dithiocarbazate, was used to produce a novel series of transition metal complexes of the type, [M (L)] [M = Cu(II) (), Ni(II) (), and Zn(II) (), L = ]. The ligand and its complexes were investigated by elemental analysis, FTIR, H and C-NMR, MS spectrometry, and molar conductivity. In addition, single X-ray crystallography was also performed for ligand, , and complex . The Hirshfeld surface analyses were also performed to know about various bonding interactions in the ligand, , and complex . The investigated compounds were also tested to evaluate their cytotoxic behaviour. However, complex showed promising results against MCF-7 and MDA-MB-213 cancer cell lines. Furthermore, the interaction of CT-DNA with ligand, and complex was also studied using the electronic absorption method, revealing that the compounds have potential DNA-binding ability via hydrogen bonding and hydrophobic and van der Waals interactions. A molecular docking study of complex was also carried out, which revealed that free binding free energy value was -7.39 kcal mol.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9357781PMC
http://dx.doi.org/10.1155/2022/2004052DOI Listing

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