This dataset contains data from the calculations described in the paper: “Le Trung Hieu, Tran Thi Van Thi, Nguyen Thi Hoa, Adam Mechler and Quan V. Vo*. (2021), 7-O-Galloyltricetifavan: a promising natural radical scavenger. Royal Society Open Science. 2021.

7-O-Galloyltricetifavan (7OGT), a natural flavonoid, is isolated from the leaves of Pithecellobium clypearia. The compound exhibits a variety of biological activities. This study details the evaluation of the HOO· antiradical activity of 7OGT by quantum chemistry calculations. The HOO• trapping activity of 7OGT in the gas phase (reference state) was discovered to follow the formal hydrogen transfer (FHT) mechanism with a rate constant of k = 4.58×10⁸ M^-1s^-1. In physiological environments, 7OGT is predicted to be an excellent HOO· radical scavenger with koverall = 6.01×10⁸ and 1.40×10⁴ M^-1s^-1 in water and pentyl ethanoate solvents, respectively. The HOO• antiradical activity of 7OGT in water at physiological pH is approximately 4620 times that of Trolox and substantially higher than that of other well-known natural antioxidants such as trans-resveratrol or ascorbic acid. Thus, 7OGT is an excellent natural antioxidant in polar 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 S3, SI) and the Cartesian coordinates of the transition states (Table S2, SI). Information on how the calculations were done can also be found in the associated manuscript referenced above.