Quantum chemistry molecular modeling for longevity: Importance of antioxidative effects in mitochondria as battery of cells

Abstract

Background: Quantum chemistry, i.e., density functional theory-based molecular modeling (DFT/MM) using computer software of “Spartan” on personal computer is a novel analysis method for equilibrium geometry and energy structure of van der Waals force (vdW) aggregates of molecules. In view of the action of preventing disease, DFT/MM is undertaken to analyze redox reactions in mitochondria (mt) as battery of cells which is functioning using oxygen and D-glucose. Materials and methods: DFT-based molecular modeling (DFT/MM), equivalent to the quantum mechanics/molecular mechanics (QM/MM) method, was performed by using the B3LYP exchange-correlation function and the 6–31G(d) basis set with Spartan’16 (Wavefunction, Inc. Irvine, CA). Results: DFT/MM verifies and predicts that superoxide radical anion (O2) and hydrogen peroxide (HOOH) are produced by redox reactions of ground state oxygen (O2) and D-glucose in mt. Without exhausting ATP, accumulation of HOOH will start in mt, resulting in production of hazardous hydroxyl radical (HO dot). The hydroxyl radical (HO dot) destroys cellular membrane, leading to dysfunction of mt. Accumulation of HOOH and formation of hazardous HO radical will be suppressed by antioxidative chemical substance, e.g., Vitamin C, thyroxin (T4), and triiodothyronine (T3). Thyroid hormone is one of so-called super oxide dismutase, iodine atoms in which play an important role of antioxidative effects in mt. Conclusion: Dietary intake of antioxidative chemical substance like Vitamin C, preservation of acceptable level of iodine-bearing T4 and T3 in blood, and aerobic exercise which prevents accumulation of HOOH are essential for prolonged mt as battery of cells.