Unravelling the Competence of Leucocyanidin in Free Radical Scavenging: A Theoretical Approach Based on Electronic Structure Calculations

Abstract

Antioxidants comprise a group of molecular systems that removes oxidizing agents potentially damaging biological and chemical environments. Since the oxidizing agents give rise to chemical reactions that can produce free radicals, which in turn lead the way to chain reactions that may damage cells, the removal of such oxidizing agents is inevitable in the living systems. Electronic structure calculations based on quantum chemistry provides a relatively good prediction of the molecular structure of biological antioxidants and it can be utilized to calculate molecular parameters, such as electron affinity, ionization potential, electronegativity, chemical potential, hardness, electrophilicity, and Fukui indices. From these a theoretical prediction is possible about the performance of an antioxidant. In this analysis one of the natural antioxidants leucocyanidin (C15H14O7) is selected and its performance is theoretically evaluated using different model chemistries. The chemical computations assert that leucocyanidin has an intrinsic nature of donating electrons and hence it can be regarded as a natural antioxidant.