A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies

Abstract In this work, a novel isatin-Schiff base L2 had been synthesized through a simple reaction between isatin and 2-amino-5-methylthio-1,3,4-thiadiazole. The produced Schiff base L2 was then subjected to a hydrothermal reaction with cerium chloride to produce the cerium (III)-Schiff base complex C2. Several spectroscopic methods, including mass spectra, FT-IR, elemental analysis, UV–vis, 13C-NMR, 1H-NMR, Thermogravimetric Analysis, HR-TEM, and FE-SEM/EDX, were used to completely characterize the produced L2 and C2. A computer simulation was performed using the MOE software program to find out the probable biological resistance of studied compounds against the proteins in some types of bacteria or fungi. To investigate the interaction between the ligand and its complex, we conducted molecular docking simulations using the molecular operating environment (MOE). The docking simulation findings revealed that the complex displayed greater efficacy and demonstrated a stronger affinity for Avr2 effector protein from the fungal plant pathogen Fusarium oxysporum (code 5OD4) than the original ligand. The antibacterial activity of the ligand and its Ce3+ complex were applied in vitro tests against different microorganism. The study showed that the complex was found to be more effective than the ligand

Additional file 1 of A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies

Additional file 1: Fig. S1. The FT-IR spectra of Schiff base L2, and Ce(III)-complex C2. Fig. S2. The electronic absorption spectra of Schiff base L2, and Ce(III)-complex C2. Fig. S3. The 1H-NMR spectrum of Schiff base L2. Fig. S4. The 1H-NMR spectrum of Ce(III)-complex C2. Fig. S5. The 13C-NMR spectrum of Schiff base L2. Fig. S6. The 13C-NMR spectrum of Ce(III)-complex C2. Fig. S7. The mass spectrum of Schiff base L2. Scheme S1. The proposed fragmentation Scheme of Schiff base L2. Fig. S8. The mass spectrum of Ce(III)-complex C2. Scheme S2. The proposed fragmentation Scheme of the Ce(III)-complex C2. Fig. S9. DTA and TGA curves of Ce(III)-Schiff base complex (C2). Fig. S10. EDX images: [a–b] of Schiff base L2 and Ce(III)-complex C2. Table S1. Decomposition steps with the temperature range and weight loss for Ce(III)-Schiff base complex (C2). Table S2. EDX analysis of Schiff base L2. Table S3. EDX analysis of the Ce(III)-complex C2