In Silico Molecular Modeling to Identify the Role of Enzymes Involved in Mitochondriogenesis Upon Malvidin-3-Glucoside Effect

Abstract

ABSTRACT Aim: Mitochondriogenesis refers to the process of creating and maintaining mitochondria, which plays an essential role in cellular metabolism. Mitochondrial processes such as energy generation, the response to oxidative stress, and cell death are all tightly regulated by enzymes. The flavonoid molecule malvidin-3-glucoside (M3G), which may be found in a wide variety of fruits and vegetables, has been shown to improve mitochondrial activity. However, the precise enzymes that mediate M3G’s effect on mitochondriogenesis are yet unknown. Method: Here, we used in silico molecular modeling tools to look at how enzymes contribute to mitochondriogenesis after M3G administration. We used computational methods to discover candidate target enzymes known to interact with M3G and play important roles in mitochondrial physiology. Molecular docking was conducted to measure the binding affinity and stability of the M3G-enzyme complexes. The found enzymes’ structural and functional features were analyzed using bioinformatics techniques, and the predicted functional implications of their interaction with M3G were formulated. Result: Our goal in doing these studies was to understand better how M3G regulates mitochondriogenesis by the action of altering SIRT-1, AMPK, and PGC-1α via M3G. Conclusion: In sum, our findings provide light on the molecular pathways by which M3G influences mitochondriogenesis. Furthermore, experimental validation of the discovered enzymes and their interactions with M3G may aid in the development of therapeutic approaches to improve mitochondrial function and cellular health.