| Popis: |
Native to Europe and North America, black elderberries (Sambucus nigra L.) have long been used in traditional medicine. The purple-black fruits of elderberries are one of the richest sources of phenolic compounds that exhibit a wide range of health benefits, such as reduced risk of coronary heart disease and stroke, anticarcinogenic activity, anti-inflammatory and immunostimulatory properties. Extracts of black elderberry have also demonstrated stong antioxidative properties. The aim of this work was to evaluate the antioxidant potential of phenolic compounds present in black elderberry fruits (flavonoids, phenolic acids, flavonols) in silico using Gaussian 09 DFT approach. Geometry optimizations and frequency calculations were carried out using the M5- 2X/6-311++G(d, p) level of theory, in conjunction with the SMD solvation model. Studied mechanisms of free radical scavenging were hydrogen atom transfer (HAT) and sequential proton loss electron transfer (SPLET), single and double processes. Obtained thermodynamic results indicate that studied phenolic compounds possess high free radical scavenging potency and are able of deactivating various free radicals (HO·, HOO·, CH3O·, etc.). Obtained results indicate second HAT and second SPLET processes as less energy demanding than the first ones. |
