A newly developed Smart Pouch with enclosed biomaterial (Aloe vera and coconut husk powder) has been experimented for elimination of heavy metals i.e. (Pb2+, Cu2+, Ni2+ and Zn2+) from wastewater. The effect of concentration, pH, temperature, contact duration etc. was investigated using batch experiments which resulted that the Pouch may be accepted for convenient, efficient and low-cost accumulation of several heavy metals simultaneously from waste water. The maximum Pb removal was 99.99%, 93.21% for Cu, and for Ni, it was 91.97% whereas for Zn, 86.41% was obtained and also, the uptake capacity of pouch was quite sensitive towards initial metal concentration in the studied range of 10-200mg/L present in wastewater. The findings were further interpreted by quantum chemical study as theoretical support, various adsorption isotherms, FTIR, SEM, XRD, and physiochemical properties of metal ions to justify the synergized performance of new Pouch. A good correlation was found between experimental methods and theoretical findings.