Elucidation Of Structure/Activity Relationship And Inhibition Mechanism Of Tannin Monomers From Computational Chemistry Perspectives.

Abstract

Suatu kajian permodelan molekul telah dijalankan ke atas katecin, suatu flavanoid tanin dengan fonnula molekul ClsH120S0HH dan Fe3 + membentuk kompleks ferik tanat, Kaedah yang digunakan adalah semi empirikal, AMI dan kaedah B3PW91/6-3IG** dan teori fungsi densiti (DFT), yang masing-masing terdapat dalam perisian CAChe version 5.0 dan Gaussian 03. A molecular modeling study of catechin, a flavanoid of tanin, with a molecular formula of C1sHI20S0HH with Fe3 +, to form ferric-tannate complex, was performed using semi empirical AMI method available on CAChe version 5.0 and density functional theory (DFT), B3PW9116-31G** on Gaussian 03 programmes.