Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 28, Issue 2, Pages 227-238Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2010.10507355
Keywords
Organotin compounds; Molecular docking; DFT calculations; Bioinorganic
Categories
Funding
- FAPEMIG
- CNPq
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The high frequency of contamination by herbicides suggests the need for more active and selective agrochemicals. Organotin compounds are the active component of some herbicides, such as Du-Ter and Brestan, which is also a potent inhibitor of the FIFo ATP Synthase. That is a key enzyme, because the ATP production is one of the major chemical reactions in living organisms. Thus ATP Synthase is regarded as a prime target for organotin compounds. In this line, molecular modeling studies and DFT calculations were performed M order to understand the molecular behavior of those compounds in solution. In addition, we investigated the reaction mechanism by ESI-MS analyses of the diphenyltin dichloride. Our findings indicate that an unstable key-intermediate generated in silo might take place in the reaction with ATP Synthase.
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