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Enhanced recovery of high-value compounds from agricultural by-products: green methods using predictive computational models and intensified extraction techniques

Grant number: 23/12621-1
Support Opportunities:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): March 25, 2024
Effective date (End): March 24, 2025
Field of knowledge:Agronomical Sciences - Food Science and Technology - Food Engineering
Principal Investigator:Maurício Ariel Rostagno
Grantee:Felipe Sanchez Bragagnolo
Supervisor: Maria González Miquel
Host Institution: Faculdade de Ciências Aplicadas (FCA). Universidade Estadual de Campinas (UNICAMP). Limeira , SP, Brazil
Research place: Universidad Politécnica de Madrid (UPM), Spain  
Associated to the scholarship:22/10469-5 - Application of in silico tools for the extraction of bioactive compounds from agro by-products by gas-expanded liquids and green switchable solvents, BP.PD


Agricultural by-products from guaraná (Paullinia cupana Kunth) and cocoa (Theobroma cacao L.), both Brazilian native species, are sources of several bioactive compounds, mainly phenolic compounds and alkaloids. However, enhancing the extraction of such metabolites should not be limited to focusing on the outcomes but should also consider a sustainable approach for its achievement. In this sense, this project proposes the extraction of high-value compounds from these by-products through computational predictions and intensified extraction techniques. By employing and optimizing the use of in silico tools, such as TURBOMOLE, COnductor-like Screening MOdel for Real Solvents (COSMO-RS), and Hansen Solubility Parameters (HSP), solvent and mixture screening will be conducted to identify higher affinities for the target metabolites of interest. This approach aims to reduce the need for excessive experiments, materials, energy, and time. Additionally, free-packages in R and Python will be used for the same purpose, such as ChemmineR, Rcdk, and RDKit. Subsequently, the screened solvents, mainly natural eutectic mixtures and bio-based solvents, will be combined with intensified extraction techniques, i.e., microwave assisted extraction (MAE) and ultrasound assisted extraction (UAE), to improve the extraction efficiency while reducing energy and solvent requirements. The extracts will be analyzed by (i) HPLC-PDA for the quantification of each target compounds, metabolome profiles will be obtained by (ii) UHPLC-ESI-Q-TOF-HRMS and GC-Q-TOF-HRMS, and potential bioactivity will be tested by (iii) antioxidant, anti-inflammatory and anti-neurodegenerative assays. Additionally, previous collaborations with Prof. Dr. Elena Ibánez and Prof. Dr. Alejandro Cifuentes, Institute of Food Science Research (CIAL) - Laboratory of Foodomics-Madrid, Spain, and Prof. Dr. Jesús Esteban, University of Manchester - Chemical Engineering Department, Manchester, United Kingdom, will be reinforced and intensified during the internship. (AU)

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