Novel Functional Food Properties of Forest Onion (Eleutherine bulbosa Merr.) Phytochemicals for Treating Metabolic Syndrome: New Insights from a Combined Computational and In Vitro Approach.

Metabolic syndrome is a global health problem. The use of functional foods as dietary components has been increasing. One food of interest is forest onion extract (FOE). This study aimed to investigate the effect of FOE on lipid and glucose metabolism in silico and in vitro using the 3T3-L1 mouse cell line. This was a comprehensive study that used a multi-modal computational network pharmacology analysis and molecular docking in silico and 3T3-L1 mouse cells in vitro. The phytochemical components of FOE were analyzed using untargeted ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS). Next, an in silico analysis was performed to determine FOE's bioactive compounds, and a toxicity analysis, protein target identification, network pharmacology, and molecular docking were carried out. FOE's effect on pancreatic lipase, α-glucosidase, and α-amylase inhibition was determined. Finally, we determined its effect on lipid accumulation and MAPK8, PPARG, HMGCR, CPT-1, and GLP1 expression in the preadipocyte 3T3-L1 mouse cell line. We showed that the potential metabolites targeted glucose and lipid metabolism in silico and that FOE inhibited pancreatic lipase levels, α-glucosidase, and α-amylase in vitro. Furthermore, FOE significantly (p < 0.05) inhibits targeted protein expressions of MAPK8, PPARG, HMGCR, CPT-1, and GLP-1 in vitro in 3T3-L1 mouse cells in a dose-dependent manner. FOE contains several metabolites that reduce pancreatic lipase levels, α-glucosidase, α-amylase, and targeted proteins associated with lipid and glucose metabolism in vitro.

A perspective on molecular docking approaches in the discovery and development of natural-based functional foods / Enfoques de acoplamiento molecular en el descubrimiento y desarrollo de alimentos funcionales de base natural: un estudio de opinión

Backgrounds and Aims: Functional foods or nutraceuticals are innovative foods that contain substances that may improve health or prevent disease, as long as the concentration is safe and high enough to provide the desired benefit. Nutrients, dietary fiber, phytochemicals, other compounds, and probiotics are a few examples of added functional ingredients. Food can be deemed "functional" if it positively impacts specific bodily processes that go beyond nutritional effects to promote health and well-being and/or prevent the development of chronic diseases. Therefore, this paper aims to elaborate opinions based on the latest evidence to introduce the molecular docking simulation approach in the discovery and development of functional foods.Results and Conclusions: In functional food research, the computer-based approach allows for the virtual screening of bioactive compounds in foods. Instead of performing extensive laboratory experiments, researchers can simulate the interactions between bioactive compounds and molecular targets using molecular docking simulations. This virtual screening process helps identify bioactive compounds in foods that have the potential to interact with specific targets, providing insights into their mechanisms of action and potential health benefits. Now the technology field continues to receive significant attention from several researchers so technological progress never goes out. This technological advancement can be integrated between functional food and digital platforms. This platform may contain personalized recommendations, track health parameters, and empower individuals to make informed choices and monitor progress.(AU)