Please check our latest book chapter “In Silico Development of Quorum Sensing Inhibitors” published on Recent Trends in Biofilm Science and Technology, edited by Manuel Simões, Anabel Borges and Lucia Chaves Simões.
Chapter 15 – In silico development of quorum sensing inhibitors
Rita P. Magalhães, Tatiana F. Vieira, André Melo, and Sérgio F. Sousa
DOI: 10.1016/B978-0-12-819497-3.00015-5 | Book: Recent Trends in Biofilm Science and Technology
Biofilms are a growing concern to human health, particularly due to the increased drug resistance associated with them. One way to inhibit biofilm formation is through interfering with the process of quorum sensing, a cell-to-cell communication mechanism in bacteria. Computational methods can be used to evaluate “in silico” a variety of aspects related to the inhibition of quorum sensing in biofilms. In this chapter, we describe some of the most powerful in silico techniques that are under application, namely molecular docking, virtual screening, and quantitative structure–activity relationships. Examples of the use of these techniques in the identification of new compounds for biofilm inhibition are provided. These methodologies combine a higher exploration of the chemical space, improving the effectiveness of the drug design process, with a significant reduction of both the time necessary and the cost for developing new active compounds.