Theoretical and experimental investigations of new bis (amino triazole) schiff base ligand: Preparation of its UO₂(II), Er (III), and La (III) complexes, studying of their antibacterial, anticancer, and molecular docking

Abstract

UO 2 (II), Er (III), and La (III) complexes were prepared from new bis (amino triazole) Schiff base ligand. The ligand was synthesized by condensation of 1,3-bis(4-amino-5-phenyl-1,2,4-triazol-3-ylsulfanyl)propane with benzaldehyde. The structure of the prepared compounds was confirmed by some spectroscopic tools such as 1 H-NMR, UV-Vis, and IR, as well as molar conductance, mass spectrometry, elemental analysis, thermogravimetric analysis (TG), differential thermogravimetric (DTG), and differential thermal analysis (DTA) studies. The data revealed coordination of the complexes with tetradentate Schiff base. All complexes were octahedral. Computational studies for the prepared ligand by using DFT/B3LYP method were reported. The theoretical results described its bond lengths, angles, and dipole moment, and other parameters were calculated. The theoretical studies were supported the experimental data of the ligand and confirmed its successful preparation. Also, their antibacterial activities against four types of bacteria species (Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, and Staphylococcus aureus) were investigated. The prepared complexes were biologically active compounds. The synthesized compounds were estimated for their anticancer activities against two cell lines (MCF-7 and HepG2). The lowest IC 50 values were 17.6 and 23 μM for uranyl complex against MCF-7 and ligand against HepG2 cell lines, respectively, which make them very important materials as anticancer drugs in the future researches. Finally, molecular docking studies were checked up for all prepared compounds with different protein receptors (3HB5 and 2GYT) to confirm their anticancer activities data.

Synthesis, Structural Investigations, Molecular Docking, and Anticancer Activity of Some Novel Schiff Bases and Their Uranyl Complexes

“…The results clarified that uranyl complexes show better anticancer activities than ligands when both cells are examined [54][55][56][57][58][59]. By comparison with the literature results [8][9][10][11][12] of the activity of uranyl complexes as anticancer agents for many different cell lines, it was found that the Schiff's base uranyl complexes that were prepared in this study have more effective IC50, which indicated less toxicity than previously reported results, which may be because this is the first study that investigated their effect against ovarian cancer and melanoma cell lines.…”

Design, Structural Inspection and Bio-Medicinal Applications of Some Novel Imine Metal Complexes Based on Acetylferrocene

“…Table 3 lists the estimated quantum chemical factors. The Equations (1)–(8) below were used to derive further characteristics such as E, absolute electronegativities, chemical potentials, Pi, absolute hardness, absolute softness, global electrophilicity, global softness, S, and additional electronic charge, N max [ 47 , 48 , 49 , 50 , 51 ].…”

Recent Trends in the Development of Novel Metal-Based Antineoplastic Drugs

“…A tetradentate Schiff base ligand ( Figure 35 ) was coordinated with La(III) [ 127 ]. Both substances were tested for antiproliferative activity against MCF-7 and HepG2 (SRB, 48h exposure) and yielded promising results (IC 50 = 23–50 μM).…”