This dataset contains data from the calculations described in the paper: “Nguyen Thi Hoa, Do Thi My Hang, Do Phu Hieu, Huynh Van Truong, Loc Phuoc Hoang, Adam Mechler and Quan V. Vo^*. (2021), The Hydroperoxyl Radical Scavenging Activity of Sulfuretin: Insights from Theory. Royal Society Open Science. 2021. The thermodynamic and kinetic calculations were applied to evaluate the HOO^· radical scavenging activity of sulfuretin (SFR) in the gas phase and solvents (water and pentyl ethanoate) by the M06-2X/6-311++G(d,p) level of theory. SFR is predicted to be an excellent HOO^• scavenger in water at pH = 7.40 with k_overall = 4.75´10⁷ M^-1 s^-1, principally due to an increase in the activity of the anionic form following the single electron transfer mechanism. Consistently the activity of the neutral form is more prominent in the nonpolar environment with k_overall = 1.79´10⁴ M^-1 s^-1 following the formal hydrogen transfer mechanism. Thus it is predicted that SFR exhibits better HOO^· antiradical activity than typical antioxidants such as resveratrol, ascorbic acid, and Trolox in the lipid medium. The hydroperoxyl radical scavenging of SFR in the aqueous solution is ~530 times faster than that of Trolox and similar to ascorbic acid or resveratrol. This suggests that SFR is a promising radical scavenger in physiological environments.  

The dataset was collected during the Gaussian 09 suite of programs at The University of Danang - University of Technology and Education, Vietnam, and La Trobe University, Australia. M06-2X/6-311++G(d,p) model chemistry was used for all calculations. It was demonstrated before that the M06-2X functional is one of the most reliable methods to study thermodynamics and kinetics of radical reactions, particularly in physiological environments. The solvation model density (SMD) method was used for including the effects of water and pentyl ethanoate in the computations. The kinetic calculations were performed following the quantum mechanics-based test for the overall free radical scavenging activity (QM-ORSA) protocol, using the conventional transition state theory (TST) and 1M standard state at 298.15 K.

The readme file contains the calculation methods (Table S1, SI), the Cartesian coordinates of the transition states (Table S2, SI), and the Gaussian input files for thermodynamic and kinetic study in all the studied environments. Information on how the calculations were done can also be found in the associated manuscript referenced above.