The Possibility of Destruction of Cellular NADPH in the Presence of Free Fe(II) Ion, Arsine, and Other Hazardous Species

Background: As the nicotinamide adenine dinucleotide phosphate (NADPH) is the key natural electron generator of the alive cells, investigation of the possibility of inactivation or even destruction of it by hazardous chemical molecules or ions seems to be very important. Methods: Due to this, in this project, the behavior of NADPH in the presence of some chemical species containing Fe(II) ion, arsine, phosphoric acid, and some low weight alcohols have been investigated by using the density functional theory (DFT) method. Results: Comparison of the results of the potential energy surface (PES) study showed that adsorption of methanol, ethanol, normal propanol, H3PO4, arsine and Fe(II) ion by NADPH release -23.19 kcal mol-1, -23.03 kcal mol-1, -23.30 kcal mol-1, -35.04 kcal mol-1, -53.03 kcal mol-1, and -161.59 kcal mol-1 energy, respectively. Conclusion: It indicates that absorption, and even destruction of NADPH by a free Fe(II) ion is very favorable in view of thermodynamics. Somehow, such energy release could make this process irreversible. Also, the geometrical results show that during the adsorption of iron ion by the NADPH, the phosphate bridge breaks and the molecule decompose in two different parts.