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1993 (1)
1Author    Sophie Creuzet, TeresaM. Iranda, Jean-M Arc DucruetRequires cookie*
 Title    Comparison of Experimental and Calculated Hydrogen Bonding Properties of Some Urea and Triazine Inhibitors of Photosystem II  
 Abstract    Previous studies o f structure/activity relationships o f photosystem II inhibitors, including com parisons o f their inhibitory power in herbicide-resistant and susceptible chloroplasts, have led to predict the role o f hydrogen bonding, associated to hydrophobicity, in the binding onto the Qb site. The crystallographic structures o f bacterial reaction centers now allow these bonds to be identified. In order to be able to understand the binding o f various herbicides and the effects o f resistance mutations within the Q B site, a reliable estimation o f hydrogen bonding strengths is needed. We show here, by calculating interactions with model com pounds, con ­ trolled by physicochemical measurements, that the hydrogen bonding properties o f the C = X nucleophilic moiety present in most PS II inhibitors are different for triazines as compared to urea or amide derivatives. Semiempirical methods (AM 1) fail to reproduce the energies o f hy­ drogen bonds between a triazine ring nitrogen and a phenolic proton. An empirical method (SI BFA), designed to reproduce interaction energies, has been adapted with the aim o f calculat­ ing the binding energies o f various herbicides with models o f the Q B site. 
  Reference    Z. Naturforsch. 48c, 179 (1993); received November 12 1992 
  Published    1993 
  Keywords    Herbicide, Herbicide Resistance, Hydrogen Bonding, M olecular Calculation, Photosystem II 
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 TEI-XML for    default:Reihe_C/48/ZNC-1993-48c-0179.pdf 
 Identifier    ZNC-1993-48c-0179 
 Volume    48