Novel Synthesized Benzesulfonamide Nanosized Complexes; Spectral Characterization, Molecular Docking, Molecular Modeling and Analytical Application

Abstract

New series, for sulfa drug complexes, was prepared from Cu(II), Ag(I), Cd(II) and Hg(II) ions. The new sulfisoxazole derivative and its corresponding complexes were fully characterized through all, analytical, spectral and theoretical tools. The mode of bonding, is pentadentate mode, in all complexes, which having bi-central atoms. The coordination number four, was proposed with all complexes, except Cu(II) complex, which has square-pyramidal geometry. XRD patterns and SEM images, introduce, the nanocrystalline nature for all investigated compounds. Molecular modeling, was carried out for all compounds, to modulate the structural forms, the best method execute the aim, was, DFT/B3LYP. Utilizing frontier energy gaps, the following parameters, electronegativity (χ), chemical potential (μ), global hardness (η), global softness (S), global electrophilicity index (ω) and absolute softness (ϭ) were computed. The docking process, was executed from sulfa drug ligand, against pathogen proteins as, 1jm7, 2hq6 and 3lvq, which attributing for, breast, colon and liver tumors, respectively. The computed parameters, among them, the inhibition constant (1.09 KCal/uM), which displayed that, the tested sulfa drug derivative, is considered a promising anti-colon cancer. The antitumor screening against, MCF-7, HEPG-2 and HCT-116cell lines, displays promising results with Hg(II) and Cd(II) complexes covered all cell lines. IC50 values for them were ˂ 4, which considered, best toxic feature against tumor cells. A specific analytical application, was done, upon the use of sulfa drug ligand as an acid- base indicator. This study was carried out versus, different types of titrations, in comparing with referenced indicators (Me.O and Ph.Ph). High conformity in the titration end point, using the proposed indicator with that known, was obtained. It is worthy to note that, the compound achieved the exact end point for weak acid- weak base titration, which is considered a shining spot in the study.