Plants in general are a dominant source of bioactive compounds that produce new chemical entities with the potential to cure or prevent several human diseases and infections. Nonnutritive chemical compounds produced by plants, known as “phytochemicals,” have attracted large interest due to their beneficial effects on the health of human beings. Numerous studies have been attempted to isolate new bioactive molecules to investigate their potential applications in the treatment of human diseases by a bioassay-guided screening of plant extracts using experimental and computational techniques. A good know-how of the molecular structure of lead candidates and target identification is the central aspect of the computer-guided drug discovery process. Structure-based drug design tools, such as molecular docking and molecular dynamics simulations, speed up screening for novel scaffolds capable of efficiently binding to the active site of the crucial receptors process, and to short-list the compounds for in vitro assays. The prior knowledge of key interactions between the bioactives and the binding pocket of the target can further be utilized to design new compounds from the successful target bioactives. In this chapter, we will cover two case studies of phytochemical compounds derived from nonedible plant extracts and discuss their enzyme inhibition potential related to human diseases. In conclusion, opportunities and challenges in bringing the phytochemicals into the market are presented.
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