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

• Grant number: 22/10469-5
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2023
• End date: February 28, 2026
• Field of knowledge: Agronomical Sciences - Food Science and Technology - Food Engineering
• Principal Investigator: Maurício Ariel Rostagno
• Grantee: Felipe Sanchez Bragagnolo
• Host Institution: Faculdade de Ciências Aplicadas (FCA). Universidade Estadual de Campinas (UNICAMP). Limeira , SP, Brazil
• Associated research grant: 18/14582-5 - Development of a two-dimensional extraction, separation and analysis system for evaluating the bioactivity of phytochemicals, AP.JP2
• Associated scholarship(s): 23/12621-1 - Enhanced recovery of high-value compounds from agricultural by-products: green methods using predictive computational models and intensified extraction techniques, BE.EP.PD

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.

Scientific publications

(7)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

ABDERREZAG, NORELHOUDA; BRAGAGNOLO, FELIPE SANCHEZ; LOUAER, OUAHIDA; MENIAI, ABDESLAM-HASSEN; CIFUENTES, ALEJANDRO; IBANEZ, ELENA; MENDIOLA, JOSE A.. Optimization of supercritical fluid extraction of bioactive compounds from Ammodaucus leucotrichus fruits by using multivariate response surface methodology. JOURNAL OF SUPERCRITICAL FLUIDS, v. 207, p. 16-pg., 2024-02-20. (22/10469-5)

MESQUITA, LEONARDO M. DE SOUZA; CONTIERI, LETICIA S.; A. E SILVA, FRANCISCA; BAGINI, RAFAEL HENRIQUE; BRAGAGNOLO, FELIPE S.; STRIEDER, MONIQUE M.; SOSA, FILIPE H. B.; SCHAEFFER, NICOLAS; FREIRE, MARA G.; VENTURA, SONIA P. M.; et al. Path2Green: introducing 12 green extraction principles and a novel metric for assessing sustainability in biomass valorization. GREEN CHEMISTRY, v. 26, n. 19, p. 21-pg., 2024-08-12. (20/15774-5, 21/11022-1, 15/00658-1, 20/08421-9, 13/04304-4, 23/12621-1, 22/10469-5, 20/03623-2, 19/13496-0, 21/11023-8, 21/12264-9, 18/14582-5, 23/05722-6)

MARTINS STRIEDER, MONIQUE; MENDIOLA, JOSE; COKDINLEYEN, MELIS; VALDES, ALBERTO; BRAGAGNOLO, FELIPE SANCHEZ; BALBINOT FILHO, CLOVIS A.; LANZA, MARCELO; SALVADOR FERREIRA, SANDRA REGINA; CIFUENTES, ALEJANDRO; ROSTAGNO, MAURICIO ARIEL; et al. Sustainable valorization of almond and peanut plant-based milk cakes: The use of terpenoid mixtures as ready-to-use solvents to enhance supercritical CO₂ extraction. Food Chemistry, v. 479, p. 10-pg., 2025-07-01. (21/12264-9, 18/14582-5, 22/10469-5, 23/12621-1, 19/13496-0, 23/05722-6)

SOUKUP-CARNE, DOMINIK; LOPEZ-PORFIRI, PABLO; BRAGAGNOLO, FELIPE SANCHEZ; FUNARI, CRISTIANO SOLEO; FAN, XIAOLEI; GONZALEZ-MIQUEL, MARIA; ESTEBAN, JESUS. Extraction of 5-Hydroxymethylfurfural and Furfural in Aqueous Biphasic Systems: A COSMO-RS Guided Approach to Greener Solvent Selection. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 12, n. 9, p. 14-pg., 2024-02-20. (22/00645-0, 17/06216-6, 22/10469-5)

STRIEDER, MONIQUE MARTINS; BRAGAGNOLO, FELIPE SANCHEZ; PIZANI, RODRIGO S.; ROSTAGNO, MAURICIO ARIEL. The impact of using an expansion gas with high-intensity ultrasound on the pressurized liquid extraction of bioactive compounds from an industrial coffee solid residue. INNOVATIVE FOOD SCIENCE & EMERGING TECHNOLOGIES, v. 92, p. 12-pg., 2024-01-26. (20/04067-6, 22/10469-5, 19/13496-0, 21/12264-9, 18/14582-5)

THEODORO, JAQUELINE MACIEL VIEIRA; GRANCIERI, MARIANA; OLIVEIRA, LIVYA ALVES; LUCIA, CERES MATTOS DELLA; DE CARVALHO, IZABELA MARIA MONTEZANO; BRAGAGNOLO, FELIPE SANCHEZ; ROSTAGNO, MAURICIO ARIEL; GLAHN, RAYMOND P.; CARVALHO, CARLOS WANDERLEI PILER; DA SILVA, BARBARA PEREIRA; et al. Chemical composition and in vitro iron bioavailability of extruded and open-pan cooked germinated and ungerminated pearl whole millet " Pennisetum glaucum (L.) R. Br. ". Food Chemistry, v. 457, p. 8-pg., 2024-06-26. (19/13496-0, 18/14582-5, 22/10469-5)

DE OLIVEIRA, ISADORA LOPES; STRIEDER, MONIQUE MARTINS; BRAGAGNOLO, FELIPE SANCHEZ; SANCHES, VITOR LACERDA; MESQUITA, LEONARDO MENDES DE SOUZA; VIGANO, JULIANE; ROSTAGNO, MAURICIO ARIEL. Selective Separation of α-Punicalagin, β-Punicalagin, and Ellagic Acid from Pomegranate Husk Aqueous Extract by an Optimized Adsorption Process Employing a (Deep) Eutectic Solvent. Food and Bioprocess Technology, v. N/A, p. 12-pg., 2024-09-28. (21/11022-1, 20/08421-9, 22/10469-5, 21/12264-9, 19/13496-0, 21/13638-0, 18/14582-5, 23/05722-6)