Experimental and DFT studies of a novel Schiff base sulfonamide derivative ligand and its palladium (II) and platinum (IV) complexes: antimicrobial activity, cytotoxicity, and molecular docking study

• New Schiff base sulfonamide ligand and its Pd(II) and Pt(IV) complexes were synthesized and characterized. • The proposed structures were studied by density functional theory. • Biological activity was investigated. • Molecular docking study and ADMET analysis were carried out. This present work reports the synthesis, characterization, and vibrational spectra (FTIR, 1 H and 13 C NMR and UV-Visible absorption) of a newly synthesized heterocyclic Schiff base sulfonamide derivative and its palladium (II) and platinum (IV) complexes. The experimental investigation is supported by theoretical calculations at Density Functional theory level. The frontier molecular orbitals (HOMO and LUMO), the global reactivity descriptors, and NBO analysis are also computed to investigate the reactivity of the ligand and the complexes. The in vitro antimicrobial activity of the ligand and the complexes against gram-negative bacteria ( Escherichia coli, Pseudomonas aeruginosa ), gram-positive bacteria ( Staphylococcus aureus ), and Candida albicans yeast were evaluated. The ligand and the complexes showed remarkable antimicrobial activity against almost all the tested microorganisms, however, the Pd(II) complex showed better activity than the ligand against S.aureus . Molecular docking study, ADMET analysis, and drug-likeness were also reported. :