Theoretical Investigation of Chemical Activity of Oleuropein Being Active Olive Ingredien

Abstract

The thermodynamic properties of oleuropein, an important active ingredient in oleaginous fruits and their leaves, which are bitter in olive fruits of olives, are reactive against the radicalic structure with the use of chemical activity parameters (ΔG, HOMO, LUMO, ΔHOMO-LUMO and dipole moment) to determine if it is not to give direction to the experimental work to be done about it. The RHF method was used as the calculation method. These methods and chemical activity by determining the exact optimize geometric structures of the compounds using the base set. . The calculations have benefited from the Gaussian09W package program. The reason why we choose this method is that it is a very important and preferable method to see the properties of our molecules in a short time theoretically, that is, to prevent matter and time loss. Another important factor is antioxidant thymol; Oleuropein phenolic structures suggest that it is unstable, prone to react, particularly susceptible to reaction against the radicalic structure. As a result; we can report that DFT and HF calculations were made. With the light of the data we obtained; it is unstable due to the phenolic structure, is prone to react destroying the cell structure and metabolism of harmful microorganisms. It can be said to be effective as antimicrobials

Keywords

• Oleuropein,thymol,RHF

Zeytin Etken Maddesi Olan Oleuropein’in Kimyasal Aktivitesinin Teorik Olarak Araştırılması

Abstract

Bu çalışmanın amacı: zeytinin yapraklarında, olgunlaşmamış meyvelerinde bulunan ona acı tadı veren oleuropein ile önemli bir etken madde olan timolün termodinamiksel özellikleri, kimyasal aktiflik parametrelerinin (∆G, HOMO, LUMO, ∆(HOMO-LUMO), dipol moment) hesaplanmasıdır. Ayrıca bu değerlerin karşılaştırmasıyla birlikte radikalik yapılara karşı reaktif olup olmadıklarının tespit edilerek bununla ilgili yapılacak deneysel çalışmalara yön verilmesidir. Hesaplama yöntemi olarak RHF yöntemi kullanılmıştır. Bu yöntemler ve temel küme kullanılarak bileşiklerin tam optimize geometrik yapıları belirlenerek kimyasal aktivitesi değerlendirilmiştir. Hesaplamalarda Gaussian09W paket programından yararlanılmıştır. Bu yöntemi seçmemizin nedeni; molekülümüzün özelliklerini kısa sürede teorik olarak görmek, diğer yandan madde ve zaman kaybını önlemesi açısından oldukça önemli ve tercih edilebilir bir yöntem olmasıdır. Diğer önemli bir etken antioksidan madde olan timol ile karşılaştırıldığında;  Oleuropeinde ki fenolik yapılardan dolayı kararsız özellikle radikalik yapılara karşı reaksiyon vermeye yatkın olduğu görülmektedir. Sonuç olarak; Oleuropein’in RHF ile yapılan hesaplamalarından elde edilen veriler ışığında;  fenolik yapılardan dolayı kararsız, reaksiyon vermeye yatkın olduğunu ve metabolizmada zararlı mikroorganizmaların hücre yapısını bozarak antimikrobiyal etkili olacağı söylenebilir.

Keywords

• Oleuropein,timol,RHF

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