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   Theoretical Evaluation of Antioxidant Activity of Tea Catechins  
   
نویسنده labidi n.s. ,guerguer l. ,kacemi a.
منبع journal of materials and environmental science - 2018 - دوره : 9 - شماره : 1 - صفحه:326 -333
چکیده    To quickly evaluate the antioxidant activity of tea catechins epicatechin (ec), epigallocatechin (egc), epicatechingallate (ecg) and epigallocatechins- gallate (egcg), a semi empiric quantum chemistry calculation methods were employed to calculate many parameters, such as molecular geometry, heat of formation (δ_fh), pka, mulliken charges, electrostatic potential, bond dissociation enthalpy (δ_dh), orbital’s energy difference (e_gₐp), ovality, polarizability and polar surface area (psa). among calculated parameters only heat of formation (δ_fh), bond dissociation energy (δ_dh) and polar surface area (psa) were correlated well with the antioxidant activity teac and dpph values and give excellent correlation coefficients of 0.95, 0.98 and 0.94 successively. the results of such cheaper calculations can suitably scaled for predictive purpose.
کلیدواژه Antioxydant activity; Tea catechins; QSAR; Heat of formation; Polar surface area; PM7
آدرس centre universitaire de tamanrasset, institut des sciences, département des sciences de la matière, Algeria, centre universitaire de tamanrasset, institut des sciences, département des sciences de la matière, Algeria, centre universitaire de tamanrasset, institut des sciences, département des sciences de la matière, Algeria
 
     
   
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