Towards the future of green, sustainable and renewable products the suggestion of using the agriculture biomass in the coming decades got increased. Biomass material is one of the important sources of alternative material for the production of biocomposite products. An increasing global awareness about environmental issues is acting as the driving force behind the utilization of biomass material as valuable products. Bio-waste materials (agricultural waste) have been recognized as an ecological burden for the society they stimulated new gateways for the production of renewable, low cost and sustainable adsorbents for water treatment applications. In the area of water purification, nanotechnology offers the possibility of an efficient removal of pollutants and bacteria. Adsorption has proved that it is the best process of water treatment technologies, because of its significant advantages. Different modification methods of waste-based adsorbents, have also been presented to highlight and discuss the key advancements on the preparation of novel adsorbents using agricultural "agro-waste". Adsorption mechanisms responsible for pollutants removal by waste-based adsorbents have also been discussed. It also focuses on the computational aspects of binding of biomolecules to nanoparticles (NPs) and some of the applications of the biosynthesized NPs as water purification. The nature acts like a large ''bio-laboratory" comprising of plants, algae, fungi, yeast, etc. which are composed of biomolecules. These naturally occurring biomolecules have been identified to play an active role in the formation of nanoparticles with distinct shapes and sizes thereby acting as a driving force for the designing of greener, safe and environmentally benign protocols for the synthesis of NPs. The biosynthesis of NPs using waste materials will help researchers not only to design safer nanomaterials but also to promote the understanding of health and safety considerations of NPs. Useful materials can be produced easily even at reasonable scale because the biomaterial based routes eliminate the need to use toxic chemicals. The aim of this review is to summarize the adsorption capacities for organic and inorganic pollutants by different bio-waste-based adsorbents.