CADD Studies Applied to Secondary Metabolites in the Anticancer Drug Research

Natural products have had an important and decisive role in the development of modern medicinal chemistry and drug design. The development of new bioassay techniques, biotech methods, bio-guided phytochemical studies, automated high-throughput screening, and high performance analytical methods has introduced both new concepts and possibilities for rational drug design and drug discovery. With the development of new spectroscopic techniques, organic chemists have been able to elucidate the complex molecular structures of natural constituents quickly. Secondary metabolites, namely, alkaloids, flavonoids, and terpenoids as anticancer molecules, involving various strategies of treatment, have been discussed with special reference to topoisomerases (Topo), cyclooxygenases (COX), lipoxygenase (LOX), and aromatase as enzymatic targets for various types of cancers. In silico methods or CADD (computer-aided drug design) studies are increasingly being used in both industries and universities. They involve an understanding of the molecular interactions from both qualitative and quantitative points of view. These methods generate and manipulate three-dimensional (3D) molecular structures, calculate descriptors and the dependent molecular properties, model constructions, and employ other tools that encompass computational drug research. Analysis of the molecular structure of a given system allows relevant information to be extracted and to predict the potential of bioactive compounds. Furthermore, in view of the recent advances made in the field of computer-aided drug design, the aim of present chapter is to discuss the use of computational approaches such as ADMET, molecular docking, molecular dynamics simulation, and QSAR to asses and predict the safety, efficacy, potency, and identification of natural potent anticancer molecules.