Metals have a tendency to accumulate in the environment and can have carcinogenic effects. Accordingly, this study used density functional theory (DFT) calculations to investigate the adsorption of different metal ions on the glycine surface. Glycine has attracted a lot of research interest because of its remarkable metal-binding properties and cost effectiveness. Accordingly, to improve glycine’s adsorption capacity, it has been combined with SiO
2
, TiO
2
, and Fe
3
O
4
, creating a glycine-metal oxide nanocomposite through hydrogen bonding. After optimizing the structures at their energy minima at the B3LYP/6-31G(d, p) level of theory, the following analyses were carried out: total dipole moment (TDM), frontier molecular orbitals (FMOs), reactivity indexes, and molecular electrostatic potential (MESPs). The study of TDM, FMOs, reactivity indexes, density of states (DOS), and UV-Vis absorption analysis demonstrated the improved reactivity of glycine due to functionalization with SiO
2
. Additionally, the results showed that, compared to the glycine, the glycine/SiO
2
surface experiences a greater degree of charge redistribution as a result of more hydrogen bonds being formed with adsorbate molecules. Thus, the study successfully extracted Cr, Fe, Co, Ni, Cu, As, Cd, and Pb from wastewater by demonstrating their selectivity for the glycine/SiO
2
nanocomposite. The findings show that Ni had a stronger adsorption for glycine/SiO
2
than the others as TDM increased (34.040 Debye), band gap energy decreased significantly (0.249 eV), and reactivity indices got improved. Additionally, the IR spectra were calculated and compared to the experimental data, which revealed remarkable frequency changes due to intermolecular interactions. HR-TEM scans validated the dispersion of SiO
2
NP on the glycine surface with minimal aggregation. Furthermore, the antibacterial activity of glycine-amino acid-based surfactants was assessed, and the results show that glycine/SiO
2
nanocomposites exhibited antibacterial efficacy against Gram-positive and Gram-negative microorganisms. These findings highlight the glycine/SiO
2
nanocomposites for remediation of heavy metals and have antibacterial activity for treating pathogenic bacteria.
