کنگره بین المللی زیست فناوری گیاهان دارویی و قارچ های کوهی

صفحه اصلی / چهارمین کنگره بین المللی و پنجمین همایش ملی زیست فناوری گیاهان دارویی و قارچ های کوهی

Theoretical investigation of the antioxidant property of catechin with DFT

نویسندگان :

Seyed mohammad Shoaei¹

1- دانشگاه آزاد زنجان

کلمات کلیدی :

Catechin،flavan،Electrochemical،antioxidant،DFT

چکیده :

Catechin is a flavan-3-ol, a type of secondary metabolite providing antioxidant roles in plants. It belongs to the subgroup of polyphenols called flavonoids. Electrochemical experiments show that (+)-catechin oxidation mechanism proceeds in sequential steps, related with the catechol and resorcinol groups and the oxidation is pH-dependent. The oxidation of the catechol 3',4'-dihydroxyl electron-donating groups occurs first, at very low positive potentials, and is a reversible reaction. The hydroxyl groups of the resorcinol moiety oxidised afterwards were shown to undergo an irreversible oxidation reaction1. Antioxidants such as catechin or ascorbic acid (vitamin C) terminate these chain reactions. Catechin is an important compound with many medicinal properties, one of its important properties is its antioxidant property, which has led to the widespread use of this compound. In this research, using computational chemistry, which generally solves chemistry problems using mathematical and theoretical principles, the structure of catechin using Gaussian 2003 software and through DFT density functional theory using B3LYP method and 6-311G** basis series And SCI-PCM and CPCM models were calculated to determine the solvent energy. Then, using the theoretically obtained Gibbs free energy physical chemistry relationships, it was converted into half-wave potential and the antioxidant property of catechin was investigated in solvents (ethanol, dimethyl sulfoxide and heptane). The half-wave potential values of catechin The highest amount was obtained with SCI-PCM and CPCM methods for ethanol solvent.The more negative the half-wave potential, the higher the antioxidant property.