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Binding Model and 3D‐QSAR of 3‐(2‐Chloropyrid‐5‐ylmethylamino)‐2‐cyanoacrylates as PSII Electron Transport Inhibitor
Author(s) -
Han XiaoFeng,
Liu YuXiu,
Liu Ying,
Lai LuHua,
Huang RunQiu,
Wang QingMin
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790212
Subject(s) - chemistry , cyanoacrylates , photosystem ii , quantitative structure–activity relationship , electron transport chain , ring (chemistry) , stereochemistry , docking (animal) , amide , pyridine , computational chemistry , crystallography , cyanoacrylate , photosynthesis , biochemistry , organic chemistry , adhesive , layer (electronics) , medicine , nursing
The binding model of 3‐(2‐chloropyrid‐5‐ylmethylamino)‐2‐cyanoacrylate photosystem II (PSII) electron transport inhibitors with the D1 protein of PSII was built. The high herbicidal activity of this kind of inhibitors was explained by docking studies: in addition to usual factors, the N atom on the pyridine ring could form an H‐bond with the backbone amide of Phe265 on the D1 protein. 3D‐QSAR analysis on sixteen 3‐(2‐chloropyrid‐5‐ylmethylamino)‐2‐cyanoacrylate compounds was performed using CoMFA method to explain the nature of interactions between the compounds and D1 protein. These studies may provide useful insights for designing new PSII electron transport inhibitors.