Foundation of Phytochemistry and AI-Driven Innovations in Drug Discovery

The use of natural compounds for the treatment, prevention, and management of various diseases is as old as the origin of humans. The subsequent discoveries of bioactive compounds occurred in the nineteenth and twentieth centuries, which developed the foundation of phytochemistry. Phytochemicals are bioactive compounds with pharmacological properties. They offer health benefits and have high demand across industries, including pharmaceuticals, nutraceuticals, cosmetics, etc. The complexity of phytochemicals hinders their isolation, purification, and characterization. In addition, their low stability, lower yield, and toxicity also pose limitations in their comprehensive analysis. Traditional methods like spectrometry and chromatography have been used for the discovery of phytochemicals, but they are time-consuming and have low detectability. AI transformed phytochemistry by enabling efficient structural elucidation and metabolite profiling of compounds. They process large-scale data sets with high accuracy. It speeds drug discovery by screening thousands of compounds in a short duration to predict their structure and biological activities. The algorithms use supervised and unsupervised data and can identify novel compounds. This chapter provides an overview of the origin of phytochemistry and how AI solutions are transforming conventional methods into data-driven, optimized, and expeditious processes.