ABSTRACT
Globally, the prevalence of nutraceuticals is growing tremendously in this modern era owing to their immense nutritional benefits as well as potential therapeutic activities against various lifestyle diseases. Nutraceuticals are necessary food substances due to the presence of rich nutritional supplements which are promising agents in the prevention and treatment of numerous diseases. However, there is always a controversy between the nutritional and pharmacological effectiveness of innumerable nutraceuticals. Hence, it can be overwhelmed by the use of computational approaches which are proficient with the integration of advanced analytical tools and techniques to facilitate the discovery of novel bioactive constituents from nutritional supplements. Computational strategies are considered as an innovative technology intended for high-throughput bioactive compounds screening and to provide the biological plausibility to develop novel small molecule drugs. Some of the methodologies which are proven to be very operative are molecular modelling, quantitative structure-activity relationship (QSAR), and docking. Indeed, as this technology aids in drug design and discovery etiquettes for decades, now it can assist in the discovery of novel bioactive food supplements which may be a part of our daily diet, and aids in the prevention of various ailments.
The ultimate agenda of this chapter is to provide insight into the superlative necessity of nutraceuticals and contextual background on application of various computational strategies in the discovery of new functionalities associated with bioactive food constituents. In addition, it highlights the various computational techniques in detail with inspiring examples against several lifestyle diseases.
