High-Throughput-Based Virtual Screening via Molecular Docking for Oxidative Stress Mediated by ROS Enzyme

The regulation of redox homeostasis and the reduction of oxidative stress is one of several strategies used in the development of anticancer drugs. Understanding from in silico studies, how a particular molecule binds to the receptor, allows the selection of promising compounds that may be used in antineoplastic pharmacotherapy. Protein–ligand coupling can use the study and relationship between the protein–ligand complex or that is the origin of the ligand-target interaction. The docking algorithms used present a high complexity; however, currently, the systems used to perform such studies present a friendly interface. A comparative study of various coupling algorithms can provide us with useful information to select the appropriate algorithm for drug research, design, and selection using new computational techniques. Hence, from this perspective, the purpose of this chapter is to provide new information about how it is possible to study via docking molecular Reactive Oxygen Species (ROS) enzymes against antineoplastic agents and to associate them with antitumor pharmacotherapy. The performed molecular docking results will be shown both the lower binding affinity (∆G) values for the receptor-ligand, as well as interactions in the two enzymes, obtained after validation of the molecular docking protocols for the receptors: cytochrome P450 (CYP450) and NADPH oxidase (NOX).