Reactive carbonyl species such as methylglyoxal (MGO) act as potent glycating agents that are implicated in several oxidative stress-induced diseases, including, but not limited to, cancer, diabetes and neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. In the present study, a combined approach of initial computational studies and in vitro analysis was utilized to investigate the therapeutic benefit of L-cysteine (CYS), a thiol-containing compound. Based on the reactive analysis using global and local density functional theory (DFT) descriptors, the data reported here has revealed that CYS matches its electron-donating capacity with the electron acceptor, methylglyoxal, making the former a good candidate sequestering agent for the latter. Furthermore, in vitro analysis shows that CYS exhibits significant inhibitory effects towards damaging protein structural alteration and formation of advanced glycation end products (AGEs). Such assessment came about through Congo red binding Assay and Antiglycation Assay using BSA-MGO and BSA-glucose model systems. Additionally, CYS also demonstrates a significant protective effect towards MGO-induced oxidative stress in mouse C2C12 myotubes. Therefore, this thiol-containing compound is a promising therapeutic tool for several glycation or AGEs-induced pathological conditions. The use of more relevant cellular and animal models of desired disease studies is recommended to better understand the mechanistic basis of CYS’s potential therapeutic effect. This study utilizing the combined approach of computational and in-vitro analysis, provides helpful data to maximize the potential impact of CYS by designing related molecules that could serve as novel treatment strategies that are effective, safe, and accessible to all in the future.
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