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

Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

“…The IR spectrum of metronidazole shows a band assigned to (C=N) at 1533 cm À 1 , which shifts to higher frequencies (1545-1552 cm À 1 ) for all complexes indicating the coordination of imidazole nitrogen atom. [45,46] In the far IR spectra of complexes, the weak non-ligand bands appeared at 459-531 cm À 1 regions can be assigned to (MÀ N) and (MÀ O) [7,41,47]. The presence of coordinated and hydrated water in the complexes [48,49] is indicated by a broad band in the region 3400 cm À 1 .…”

“…[39,40] The crystallographic structures of the DHPS enzymes sourced from Escherichia coli (PDB: 1AJ0) and Staphylococcus aureus (PDB: 1AD4) bacteria were employed as the receptor models. To define the active site in each protein, a literature-based approach [41] was initially applied, which was subsequently corroborated by selecting all co-crystallized ligands located within a 6 Å radius from the central position of the crystal pose, utilizing Biovia Discovery Studio 4.5.…”

Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study

“…In this context, systematic theoretical studies can provide useful information about the possible complexation mechanisms and also allow for a comparison with experimental results. Although many studies report the ability of SBs to form stable complexes with HMs, a limited number of Density Function Theory (DFT) calculations have been carried out to investigate the geometries of ligands and their metal complexes [20][21][22]. This paper originates from our previous article focused on the complexation ability of different ligands towards Hg 2+ and Pb 2+ ions [23].…”

Metal Chelates of Sulfafurazole Azo Dye Derivative: Synthesis, Structure Affirmation, Antimicrobial, Antitumor, DNA Binding, and Molecular Docking Simulation

“…In addition, the aromatic amino group, which is the other basic part of sulfonamides, is responsible for the chemical polarity of such compounds since it can function as an excellent coordination centre. However, what appears more significant is that this moiety is a reactive site through which sulfonamides can be largely modified generating ligands to obtain a vast number of complexes with biological importance [ 11 , 12 ].…”