Investigation of Antioxidant Molecules in Green Tea by Quantum Chemical Approaches

Year 2018, Volume: 8 Issue: 4, 55 - 65, 30.12.2018

Vildan Enisoğlu Atalay

https://doi.org/10.21597/jist.420354

Cited By: 2

Abstract

A strong antioxidant, green tea, has antimutagenic, anticarcinogenic and antibacterial properties.

Among the multiple components of green tea, flavonoids are a major contributor to the antioxidant activity. In

this study, the molecules of gallocatechin, kaempferinin, strictinin, theaflavin and isoviteksin molecules, which

are OH groups in the green tea plant, are emphasized. The three major antioxidant mechanisms HAT, SET-PT and

SPLET have been examined to analyze the antioxidative capacity of the compounds studied. Calculations were

performed using the Gaussian09 program M062X/6-311+Gdp and the molecular descriptors using HF/6-31++Gdp

methods. The SPLET mechanism in the gas phase and the SET-PT mechanism are preferred in the ethanol phase.

The antioxidant activity in the gas phase is gallocatechin>kaempferitin>isoviteksin> strictinin>theaflavin and in

the ethanol phase it is isoviteksin>strictinin>gallocatechin> kaempferitin>theaflavin.

Keywords

antioxidant, DFT, green tea, MO62X, molecular descriptors

Yeşil Çaydaki Antioksidan Moleküllerin Özelliklerinin Kuantum Kimyasal Yöntemler ile İncelenmesi

Abstract

Güçlü bir antioksidan olan yeşil çay, antimutajenik, antikanserojen ve antibakteriyel özellikler taşır. Yeşil

çayın çoklu bileşenleri arasında flavonoidler, yeşilçayın antioksidan aktivitelerine büyük ölçüde katkıda bulunur.

Bu araştırmada yeşil çay bitkisinin içinde bulunan moleküllerden OH grubu fazla olan gallokateşin, kaempferinin,

striktinin, theaflavin ve isoviteksin molekülleri üzerinde durulmuştur. İncelenen bileşiklerin antioksidatif

kapasitesini analiz etmek için üç ana antioksidan mekanizma HAT, SET-PT ve SPLET incelenmiştir. Hesaplamaları

Gaussian09 programı kullanılarak M062X/6–311+Gdp, moleküler tanımlayıcılar için ise HF/6-31++Gdp metotları

ile gerçekleştirilmiştir. Yapılan çalışmada gaz fazında SPLET mekanizması etanol fazında ise SET-PT mekanizması

tercih edilmiştir. Antioksidan aktivite sırası gaz fazında gallokateşin>kaempferitin>isoviteksin>striktinin>theaflavin

şeklinde iken etanol fazında ise isoviteksin>striktinin>gallokateşin>kaempferitin>theaflavin’dir.

Keywords

antioksidan, DFT, yeşil çay, MO62X, moleküler tanımlayıcılar

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