Computational Design of Nucleic Acid-Based Bioreceptor for Contaminants of Emerging Concern

Human activities have increased the variety chemical pollutants spread in air, water and soil. Every day new compounds potentially harmful or dangerous could contribute to increase the level of environmental pollution. These substances are known as Contaminant of Emerging Concern (CEC) because they have not previously detected or their toxicity is not yet clearly established. The capability to screen, almost prioritized CEC, requires new sensitive and rapid techniques capable to create an efficient monitoring network. In addition to traditional analytical a new class of monitoring systems is emerged: the biosensors. Their foremost characteristics is the use of a biological or biologically inspired receptor element, the bioreceptor, combined to a system capable to generate a physico-chemical signal. The sensor element, e.g. tissue, microorganisms, cell receptor, enzymes antibodies and nucleic acids, is biologically derived or inspire material. The detector transducer is the module which capture and transform the biological signal in a chemical-physics way: optical, piezoelectric, electro-chemical, electro-chemiluminescence etc., which can be easily measured and quantified. Nucleic acid-based technologies have been recently emerged as alternative to protein for bio-receptor design. The aim of this chapter is to offer, from a computational perspective, a framework of tools and challenge related to the selection of the most suitable bio-receptors to screen particular CEC chemicals: the pharmaceutical and personal care products (PCPPs).