Design, spectroscopic analysis, DFT calculations, adsorption evaluation, molecular docking, comprehensive in silico...

Heavy metals have attracted considerable attention lately because of their widespread occurrence in aquatic environments and potential biological toxicity to animals and human. The current investigation focused on synthesizing the DAC@TCH nanobiosorbent by coupling dialdehyde cellulose with thiocarbohydrazide ligand. Subsequent characterization of DAC@TCH was carried out utilizing various analytical methods such as elemental analysis, scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR), and thermogravimetric analysis (TGA and DTA). DFT calculations were utilized to verify the molecular structure, analysis of frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and reactivity descriptor for all phases. In vitro experiments were conducted to evaluate the biological properties of the DAC@TCH nanobiosorbent. These findings revealed that the synthesized DAC@TCH nanobiosorbent has been observed to show effective antibacterial IZD value against E. Coli (28 mm) which is superior to the efficacy of standard drug amoxicillin used (5 mm). Furthermore, in silico antibacterial activities (molecular docking) of the DAC@TCH have indicated this to exhibit excellent efficacy with docking score of (-7.4237 kcal/mol) and (-7.1325 kcal/mol) for S. aureus and, E. coli, respectively. Meanwhile the binding energies (best docking scores) in kcal/mol for Amoxicillin are (-5.8090) and (-6.7442) for S. aureus and, E. coli, respectively. Drug-likeness rules like Lipinski's, Veber's and Egan's were considered for a more comprehensive evaluation. The prepared DAC@TCH nanobiosorbent was investigated for its potential to adsorb metal ions (Ag⁺, Hg²⁺, and Cu²⁺) from diverse water samples. Optimal conditions including pH, temperature, DAC@TCH dosage, oscillation time, initial metal ion concentration, and interference from other ions were explored. The adsorption of Hg²⁺, Cu²⁺, and Ag⁺ ions by DAC@TCH followed pseudo-second-order kinetics and Langmuir isothermal model, achieving maximum adsorption capacities of 196 mg/g for Ag⁺, 190 mg/g for Hg²⁺, and 73 mg/g for Cu²⁺. The adsorption process was determined to be exothermic and spontaneous across varying temperatures. Additionally, over 95% of adsorbed metal ions were effectively desorbed using thiourea (5%) and 0.3 M HNO₃ elution mixture. DAC@TCH nanobiosorbent demonstrated excellent reusability, retaining its adsorption capacity through five cycles without degradation. The study highlights the potential of DAC@TCH for efficient recovery of heavy metals from different water sources, considering its application versatility, reusability, and minimal interference. Furthermore, the plausible mechanism of Ag⁺, Hg²⁺, and Cu²⁺ adsorption onto DAC@TCH bionanosorbent is elucidated.