The thermochemical behavior of four sorghum procyanidin trimers (SPT) with C4−C8 and C4−C6 interflavan bonds, in the reaction with O₂⁻ via the concerted double proton-transfer electron-transfer (CDPTET) and sequential proton-loss electron-transfer (SPLET) mechanisms, as well as with a H₂O₂-forming NADH-oxidase flavoenzyme, were analyzed by computational methods. Our results revealed that both CDPTET and SPLET mechanisms could be viable to develop in an aqueous medium. However, the free energies and rate constants of reaction showed that SPLET could be more favored. The SPT2 with interflavan bonds C4–C8 and C4–C6 in its most stable and predominant conformation (Compact-Extended), reached apparent rate constants of 1.07 × 10⁶ (CDPTET) and 9.8 × 10⁶ (SPLET) to scavenge the O₂⁻ in aqueous media. Likewise, SPT2 could prevent binding of NAD(P)H to the NADH-oxidase flavoenzyme, suggesting the greatest potential of this procyanidin to prevent the production and activity of the O₂⁻ in aqueous media.

四个高粱原花青素三聚体（SPT）与C4-C8和C4-C6 interflavan债券，在反应中的热化学行为被O ₂ ^-经由协调一致双质子转移电子转移（CDPTET）和顺序质子损失电子转移（SPLET）机理，以及与形成H ₂ O _2的NADH-氧化酶黄素酶的关系，通过计算方法进行了分析。我们的研究结果表明，CDPTET和SPLET机制都可能在水性介质中发展。但是，反应的自由能和速率常数表明，SPLET可能更受欢迎。具有最稳定和最主要构象（紧密扩展）的带有黄酮键C4-C8和C4-C6的SPT2达到了1.07×10 ^6的表观速率常数（CDPTET）和9.8×10 ⁶（SPLET）以清除将O ₂ ^-在含水介质中。同样地，可以SPT2防止对NADH氧化酶黄素酶NAD（P）H的结合，这表明这个原花青素以防止O的产生和活性的潜力最大₂ ^-在含水介质中。