Bioinformatics for circular economy research decision-making: A case study in obtaining bioactive peptides from Citrus sinensis peels via limonene synthase analysis

Abstract

In the era of technology-driven research, bioinformatics is crucial for informed decision-making. Extracting orange essential oil, a key source of Limonene, offers a valuable opportunity. While Limonene extraction is established, potential compounds in orange peel waste can create additional value-added products. Bioactive peptides extracted from this waste can be transformed into high-value products. Limonene synthase exemplifies how bioinformatics aids strategic planning for agro-industrial residue reuse. The sequence of Limonene synthase (Chain A), derived from Citrus sinensis, was analyzed in silico, using BIOPEP, PeptideRanker, ToxinPred, CSM-Toxin, PepDraw, and iBitter-SCM. In the protein sequence profiles, the peptides are non-toxic and possess a bitter taste. The frequency of occurrence of biologically active fragments in protein sequences showed high values for dipeptidyl peptidase IV inhibitor (A = 0.5822) and ACE inhibitor (A = 0.3665). The simulation of theoretical enzymatic hydrolysis (conducted using the BIOPEP-UWM database) is a good approach to discern the selection of proteins with greater potential for high-value applications; pepsin (pH > 2) was the better option in this case. The biorefinery concept can be optimized by utilizing bioinformatics tools, aligning with Sustainable Development Goals, and efficient waste management. In silico analysis showed that inhibitory peptides of natural origin derived from Limonene synthase are health-promoting substances and can potentially be used against diseases such as Diabetes mellitus and hypertension, among others. These bioactive peptides have high added value, and recycling them contributes to transitioning from a linear economy to a circular economy.