Understanding the molecular behavior of organotin compounds to design their effective use as agrochemicals: exploration via quantum chemistry and experiments

Journal of Biomolecular Structure & Dynamics
Teodorico C RamalhoKele T C Carvalho

Abstract

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 F1Fo 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 in 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 situ might take place in the reaction with ATP Synthase.

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Citations

Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Deok-Soo KimJong Bhak
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Maliheh S AtriAmir Niasari-Naslaji
Jun 13, 2012·Journal of Biomolecular Structure & Dynamics·Mahdi AlijanianzadehAli Akbar Moosavi-Movahedi
Jun 27, 2012·Journal of Biomolecular Structure & Dynamics·Guojun ShiSichuan Xu
Oct 4, 2012·Journal of Biomolecular Structure & Dynamics·Marcus V J RochaElaine F F da Cunha
Jul 19, 2011·Mutation Research·Ester López-GallardoEduardo Ruiz-Pesini
Oct 1, 2014·Journal of Biomolecular Structure & Dynamics·Tanos Celmar Costa França
Jul 8, 2014·Journal of Biomolecular Structure & Dynamics·Scheherezade García-CarrilloJosé A Teruel
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Teodorico C RamalhoElaine F F da Cunha
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Ping LiCun Xin Wang
Aug 30, 2019·Journal of Molecular Modeling·Marcus V J RochaLuciano T Costa
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Adeleh DivsalarRamaswamy H Sarma
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Jayson F Varguhese, Yumin Li
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Wilian A CortopassiTanos C C França
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Yan-Chung LoAndrew H-J Wang
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Marianne RoomanRené Wintjens
May 29, 2020·The Journal of Physical Chemistry. a·Jéssica Boreli Dos Reis LinoTeodorico Castro Ramalho

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