Novel Mn(II) and Cu(II) metal complexes with sulfa drug-derived ligands as potent antimicrobial and anticancer agents: In vitro studies, ADMET profile and molecular docking

The present work deals with the synthesis, characterization, and pharmaceutical potential evaluation of new biologically active Mn(II) and Cu(II) complexes with Schiff bases derived from sulfamethoxazole. The coordination mode of the complexes, geometry, and general formula were determined using elemental analysis, emission atomic spectroscopy, molar conductance, magnetic measurements, TGA, FTIR, electronic absorption spectroscopy, SEM-EDX, and EPR spectroscopy. The results indicate that the Schiff base act as bidentate ligands binding to the metal ions via the nitrogen atoms of the sulfonamide and oxazole groups which leads to a distorted octahedral geometry around the central metals. The in vitro antimicrobial properties of the Schiff base ligands and their respective Mn(II) and Cu(II) complexes were evaluated against Gram-negative and Gram-positive (Escherichia coli klebsiella pneumoniae, Staphylococcus aureus, and Bacillus subtilis)) bacteria, and two fungal strains (Candida albicans, Aspergillus niger). The results assert that the complexes display excellent antimicrobial properties with low MIC values. Additionally, DPPHscavenging assay results suggest that the coordination compounds could act as efficient antioxidant species. The in vitro cytotoxicity assay conducted on chronic myelogenous leukaemia cell lines (K562) showed that the coordination compounds exhibit potent anticancer activities. Furthermore, the pharmaceutical properties, including pharmacokinetics and toxicity, were examined by ADMET simulations and molecular docking studies were employed to assess interactions between the complexes and drug targets. The in vitro experimental data and in silico computational analysis revealed that the ligands and their respective coordination compounds as noteworthy candidates for drug development.