Unveiling the Potential of Antioxidant Proteins with the Integration of Little Millet Phytochemicals from GC-MS Studies through In silico Approach

Abstract

Aim: Millet extracts contain bioactive compounds that have antioxidant properties, anti-diabetic, anti-inflammatory, and other health-promoting properties. Little millet contains more protein, minerals, vitamins, and carbohydrates than rice and wheat. The dynamics of soil organic matter may be significantly impacted by the presence of antioxidants compounds in the soil. Antioxidants and protein-modifying substances are dietary components that change numerous characteristics and, in some cases, reverse ageing. Thus, exploring the phytochemicals in little millet is very much essential in understanding its biological functional implications. Methodology: We have carried out the GCMS analysis for the little millet (seed). Further, we have performed the molecular docking and molecular dynamics simulation for the shortlisted phytochemicals.   Results: We screened the metabolites using GCMS analysis due to the unexplored phytochemicals of little millet. Docking against the little millet phytochemicals was done with a focus on key antioxidants such as superoxide dismutase, catalase, and glutathione peroxidase. Acetin compound displayed strong binding with superoxide dismutase and glutathione peroxidase, while hexadecenoic acid exhibited best affinity with catalase. Through molecular dynamics simulations, we found the glutathione peroxidase complex to be the most stable. This stability implies enhanced antioxidant activity, crucial in counteracting oxidative stress. Conclusion: This study uncovers the untapped potential of little millet’s phytochemicals. By elucidating their interaction with vital antioxidant proteins, it opens avenues for innovative anti-aging strategies, health interventions and helps in enhancing the plant defence mechanism.