Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

Some novel FeIII, CuII, and PdII chelates incorporating N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide (MIBA) were fabricated. The tested compounds were investigated using thermogravimetric analysis (TGA), CHN, spectra analysis (IR, mass spectra, and NMR), melting point, magnetic moments, molar conductance, ultraviolet–visible spectroscopy, powder X‐ray diffraction, and computational studies. The conductance results showed that the tested FeIII, CuII, and PdII chelates are electrolytes. Magnetic and electronic spectra are applied to deduce the coordinating ability of the tested ligand, and the geometric structure of the studied chelates is found to be octahedral, distorted octahedral, and square planar for FeIII, CuII, and PdII chelates, respectively. The TGA study of these studied complexes displays that the hydrated H2O molecules, acetate, and nitrate are removed in the first and second degradation steps followed directly by degradation of the studied ligand leaving metal oxide as residue. The thermodynamic factors, like ΔS*, ΔH*, E*, A, and ΔG* are evaluated from the TGA curves and explained. The density functional theory (DFT)/B3LYP computation method was applied for the estimation of the molecular electrostatic potential (MEP; highest occupied molecular orbital [HOMO] and lowest unoccupied molecular orbital [LUMO]) energy for the studied compounds. In an in vitro study, the antimicrobial effects of the prepared compounds were screened on various strains of bacteria and fungi. It was found that tested compounds exposed a good biological efficacy through IC50 results close to reference drugs and antitumor potential against (MCF‐7, Hep‐G2, and HC‐T116) cell lines. The data obtained displayed that the studied chelates showed promising antitumor activity. The studied metal chelates were screened for in vitro antioxidant efficacy using DPPH assay. The studied compounds explained dynamic satisfying performance. Also, the crystal structures of breast cancer protein (PDB ID: 3HB5) and Escherichia coli (PDB ID: 2VF5) were performed by molecular docking simulation. Data of docking simulation suggestions are which tested compounds have biological behavior as well as have obvious benefit in the pharmaceutical business.

Fabrication, structural elucidation, and DFT calculation of some new hydrophilic metal chelates based onN N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide ligand: Pharmaceutical studies and molecular docking approach

Abu‐Dief,

Omran,

Feizi‐Dehnayebi

et al. 2024

Synthesis, Structural Determination, DFT Calculation and Biological Evaluation Supported by Molecular Docking Approach of Some New Complexes Incorporating (E)‐N'‐(3,5‐di‐Tert‐Butyl‐2‐Hydroxybenzylidene) Isonicotino Hydrazide Ligand

Al‐Farraj,

Qasem,

Aouad

et al. 2024

The synthesis and structural analysis of complexes derived from (E)‐N′‐(3,5‐di‐tert‐butyl‐2‐hydroxybenzylidene) isonicotino hydrazide (ITB ligand) were examined using multiple analytical techniques. These techniques included TGA, decomposition point determination, elemental analysis (CHN), spectroscopic (IR, NMR, mass spectrometry) analysis, magnetic susceptibility, conductivity, as well UV–Vis spectrum analysis, along with theoretical studies. Molar conductance values indicated that the Cd (II), Co (II), Cu (II), Ni (II), and Zn (II) complexes are non‐electrolytes in fresh DMSO solutions, with conductance values ranging from 8.5 to 14.35 Ω−1 cm2 mol−1. IR spectra suggested which the ligand coordinates through the metal ions in a tridentate fashion, utilizing the (N & O) donor sites from the (CN & CO & CO) groups in the hydroxybenzylidene moiety. Analytical data from solution complexation, job's method suggested a 1:1 (metal:ligand) molar ratio. The stability order of the complexes was determined as ITBCo > ITBCu > ITBNi > ITBZn > ITBCd, consistent with the stability constant (Kf) values. The pH profile indicated that the studied complexes exhibit stability upon a wide pH scale, typically between (pH = 4:10). Magnetic and electronic spectral analyses helped deduce the ligand coordination abilities and the geometric structures of the complexes. In vitro (antimicrobial & anticancer) performances of the studied complexes were tested versus various (microbial strains & cancer cell lines), revealing higher activity in the chelates assessed to the free (ITB) ligand. The antioxidant potential was also assessed using the DPPH assay. Finally, molecular docking was performed toward estimate the binding efficiency between various protein receptors and the compounds, with results aligning with the biological investigations.

Synthesis and DFT Calculation of Hg²⁺ Fluorescence Chemosensor Based on a New Hybrid Organic–Inorganic Nanoporous Material of SBA‐Pr‐Is‐Hy

Panahande,

Mohammadi Ziarani,

Feizi‐Dehnayebi

et al. 2024

In this study, a new hybrid organic–inorganic nanoporous material of SBA‐Pr‐Is‐Hy was synthesized by modification of SBA‐15 with (3‐chloropropyl)triethoxysilane to get SBA‐Pr‐Cl, which was reacted with isatin hydrazone to obtain SBA‐Pr‐Is‐Hy. This new compound was characterized by different FT‐IR, TGA, SEM, EDX, XRD, and BET techniques. Fluorescence spectroscopy of SBA‐Pr‐Is‐Hy was studied. According to the results, it can detect the Hg2+ ion with a detection limit of 3.5 × 10−7 M among the other metal cations. Hg2+ ion is toxic and dangerous; it is very important to identify it with simple and efficient methods. DFT calculations, including molecular electrostatic potential (MEP) surface, geometry optimization, HOMO–LUMO analysis, and quantum chemical descriptors, were investigated utilizing the B3LYP/6‐311G(d,p)/LANL2DZ method. The DFT calculation verifies the experimental mechanism of interaction between the ligand and Hg2+.