Application of in silico tools for the extraction of bioactive compounds from agro by-products by gas-expanded liquids and green switchable solvents

Abstract

Agricultural by-products are widely available raw materials, as well as source of several bioactive compounds. The selective extraction of such metabolites must be efficient and also employ sustainable methodologies decreasing its environmental impact, as suggested by the goals 9 and 12 of the 17 UN Sustainable Development Goals (SDGs). This research proposes to apply in silico tools, such as COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) and Hansen Solubility Parameters (HSP), for the screening of solvents or mixtures that present a higher affinity for the target compounds of interest, reducing the number of experiments, materials, energy, and time. Subsequently, the expansion of selected solvents with carbon dioxide will be used to enhance the efficiency and selectivity of the extraction of bioactive metabolites, promoting the switch of physicochemical characteristics caused to the extractor medium. In addition, the combination of high pressure and ultrasound-assisted extraction techniques will serve as a basis for the development of new products and will also allow the optimization of the two-dimensional extraction, separation, and analysis equipment proposed by the Young Researcher - Phase 2 project (18 /14582-5). The analytical process of this project will use guarana, cashew, and cocoa by-products as sources of phenolic compounds with potential bioactive properties. The data of in silico analysis will be carried out in partnership with Professor Sonia Patricia Marques Ventura, at the University of Aveiro-Portugal, aiming to improve the results obtained in a group of excellence in computational thermodynamics applied to the extraction of bioactive compounds. This project will bring scientific-technological advances to the use and integration of in silico tools, green solvents, and emerging/hyphenated techniques applied to the study and development of extracts with potential health benefits.