This study was aimed to investigate Pb(II) and Cu(II) ions removal ability from aqueous solution by cassava root husks (CRH) as a cheap, sustainable and eco-friendly bioadsorbent. The CRH was characterized by Fourier Transform Infrared (FTIR) spectroscopy which indicated the availability of various functional groups for metal coordination and the result was supported by elemental analysis studies. UV-Visible spectral studies indicated the presence of oxalate ( 2 2 4C O − ) and it could possibly interact with metal ions to give rise to a stable chelated coordination complex which affects metal ions removal efficiency. Bioadsorption process was carried out as a function of metal concentration, contact time, pH of the solution, particle size, and dosage of the adsorbent. Experimental results indicated the optimal adsorption condition of pH 4 for both Pb(II) and Cu(II) ions, dosage of 0.1 g/0.1L and 1 g/0.1L for Pb(II) and Cu(II) ions respectively, adsorption equilibrium time of 2 and 25 minutes for Pb(II) and Cu(II) respectively, and concentration of 0.5 mg/L for both metal ions. Kinetic data best fitted pseudo-second-order model and not the pseudo-first-order model. Equilibrium data best fitted the Freundlich model than the Langmuir model. Specific surface area and pore volume studies indicated that CRH is non-porous and hence rapid adsorption kinetics is expected. Supporting the experimental results, molecular modeling studies performed using Schrödinger software predicted several sites in the structure capable of docking with metal ions.