Application of Bioinformatics Techniques to Screen and Characterize the Plant-Based Anti-Cancer Compounds

Abstract

Plant-based natural products provide a strong background to evaluate, predict the novel class of compounds having anti-cancer properties, as well as to explore their potential mechanism mechanisms of action. Due to the huge cost and time utilization in the traditional drug development approaches, bioinformatics plays a major role to facilitate drug discovery with less cost and time strategies. Several bioinformatics-based approaches being used recently to screen as well as to characterize the potential plant-based compounds can be used to treat several types of cancer. Some of the computational approaches are target identification, screening of compounds molecular docking, molecular dynamics simulations, QSAR analysis, pharmacophore modeling, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). This chapter describes specific computational methods being used currently to screen and characterize different plant-based anti-cancer molecules by taking examples from the recent literature and discussing their advantages and limitations.