An investigation of the olive phenols activity as a natural medicine

Abstract

The natural antioxidants of olive oil have phenolic structure and their activities are related to the formation of stable derivatives. In this study, the single components of the phenolic fraction of olive oil (1,4-hydroquinone, Semiquinone and 1,4-benzoquinone) have been studied as theoretical by using DFT (Density functional Theory). The behaviors of phenolic compounds of olive against to the alkyl peroxy radicals were investigated. Our data show that 1,4-benzoquinone is the best electron transfer agent in primary metabolic processes to human life. The frontier orbital gap, namely HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) gap is the smallest for 1,4-benzoquinone. Hence, it is more stable than the others in blood. The natural phenolic compound's mechanism of many plants can be explained by using DFT method without consuming time and money. In this study, we have indicated the behaviors of natural antioxidants of olive oil's single components phenolic structure in blood phase.

A theoretical study of oleuropein derivatives as drugs

“…The theoretical values of oleuropein derivatives by using hf/6-311+g(d,p) is given in Table 3. The olive phenolic structures and their activities were related the formation of the sable derivatives [19,20]. When we look at the calculation base sets (Rhf/Sto-3g, HF, B3lyp, and m062x) at different levels in Tables 1,2,3, and 4; The most stable structure is compound 3 from the derivatives of oleuropein and it has also high energy.…”

The effective ethanol rate against the toxicity of ethylene glycol

“…Adjustments were made via 6-31 + g (d, p) functional [28]. The thermodynamic values in blood have been calculated by using the DFT method, and the structure of the compounds was completely optimized and their geometric structures were determined and evaluated with these methods [17]. The structure of the compound has been optimized at the B3LYP / 6-31G (d, p) level [25,26].…”

A Theoretical Study On The Chemical Activities Of The Mainly Oregano Essential Oils

“…The correction was carried out by means of the 6-31+g(d,p) functional. These methods and fully optimized geometric structure of the compounds using Gaussian09 were determined and evaluated [29].…”