Bioinformatics approaches: elucidation of novel sites of action, toxicity prediction tool, and perception of bioactive compounds

Abstract

Bioactive compounds are found in trace amounts in food and plants such as fruits, vegetables, nuts, and oils. Many of these bioactive compounds are beneficial for human health and have been studied extensively in the past. To study the bioactive compounds bioinformatics resources are of paramount importance as they save time and money as compared to wet lab-based studies. Some of the popular bioinformatics approaches used in such studies are pharmacophore design, toxicity prediction tools, docking, and molecular dynamics simulation. In the present chapter an overview of these bioinformatics methods and tools has been provided along with their applications. © 2023 Elsevier Inc. All rights reserved.