The present study reports the engineering of functionalized chitosan (CH)-based biosorbent material. Herein, a two-step reaction was performed to chemically modify the CH using 1,4-bis(3-aminopropyl) piperazine to incorporate nitrogen basic centers for cations sorption from the aqueous environment. The resultant functionalized chitosan-based sorbent material was designated as CH-ANP and characterized using various analytical techniques, including elemental analysis, Fourier-transform infrared spectroscopy (FTIR), ¹³C NMR (in solid-state), X-ray diffraction, and thermal analysis. Then, the newly engineered CH-ANP was employed for the removal of copper, lead, and cadmium in the aqueous medium. Langmuir sorption isotherm analysis revealed that the highest sorption abilities achieved were 2.82, 1.96, and 1.60 mmol g⁻¹ for copper, cadmium, and lead, respectively. Linear and nonlinear regression methods were deployed on the sorption data to study the behavior of the Langmuir, the Freundlich, and the Temkin sorption isotherms. Among the four different forms, the Langmuir isotherm type 1 fit well to the experimental data as compared to the other models. It also showed the lowest values of error, and a higher correlation coefficient than the Freundlich and Temkin models; thus it was the best fit with the experimental data compared to the latter two models. In conclusion, the findings suggest that chemically modified novel materials with enhanced Lewis basic centers are useful and promising candidates for the sorption of various toxic cations in aqueous solution.