Qsar study of di and tri-peptides containing cysteine as antioxidants agents

LUCAS GARRO; MATIAS ANDRADA ; ESTEBAN G. VEGA-HISSI; JUAN C. GARRO MARTÍNEZ; SONIA BABERIS

Congreso; XLI Reunión Anual de la Sociedad de Biología de Cuyo; 2023

Antioxidants agents play an essential role in the food industry improving the oxidative stability of food products. In the last years, the search for new natural antioxidants has increased due to the chemical additives with potential high toxicity. Therefore, the synthesis and evaluation of the antioxidant activity in peptides is a field of current research. In this study, we performed a Quantitative Structure Activity Relationship analysis (QSAR) of 19 di-peptide and 19 tri-peptides containing cysteine. The main objective is to bring information on the relationship between the structure of peptides and their antioxidant activity. For this purpose, 1D and 2D molecular descriptors were calculated using the PaDEL software, which provide information about the structure, shape, size, charge, polarity, solubility and other aspects of the compounds. Different QSAR model for di and tri-peptides were developed. The set of peptides were divided into a training set (80%) and test set (20%). The statistic parameter for di-peptides model (R2train=0.947 and R2test=0.804) and for tri-peptide models (R2train=0.863 and R2test=0.789) indicate that generated mathematical models have high predictive capacity. Thus, these simple models QSAR could be used to predict the antioxidant activities of new di and tri-peptides.