Análisis proteómico in silico en la ruta de flavonoides del cacao ecuatoriano (Theobroma Cacao)

Abstract

This study presents an in silico proteomic analysis of the flavonoid biosynthesis pathway in Theobroma cacao, focusing on the key enzymes involved in this process. Flavonoids are bioactive compounds in cacao that offer various health benefits, such as antioxidant, anti-inflammatory, and cardioprotective properties. The objective of this research is to understand the genetic and functional roles of enzymes such as Chalcone Synthase (CHS), Trans-cinnamate-4-monooxygenase (C4H), and Chalcone Isomerase (CHI) in the flavonoid biosynthetic pathway. Using bioinformatics tools like KEGG, UniProt, and STRING, enzyme sequences were identified, aligned, and analyzed for homology and protein-protein interactions. The research also utilized molecular modeling tools like AlphaFold to predict the 3D structures of these enzymes and AutoDock for docking simulations, aiming to identify potential enzyme-ligand interactions that could enhance flavonoid production. The study found that CHS, C4H, and CHI play critical roles in the conversion of precursor molecules into flavonoids and contribute to the antioxidant properties of cacao. Additionally, protein transmembrane prediction revealed specific regions involved in enzyme localization within cellular membranes. These findings provide insights into the biosynthesis of flavonoids in cacao, offering potential biotechnological applications for improving the production of bioactive compounds in cacao plants. The research contributes to the broader goal of optimizing cacao cultivation for higher nutritional value and health benefits, with implications for both agricultural practices and the food industry.