New Insights on the Binding of Insect Nicotinic Acetylcholine Receptor Agonists from Multiscale Molecular Modeling

Released on by Zakaria Alamiddine
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  • New Insights on the Binding of Insect Nicotinic Acetylcholine Receptor Agonists from Multiscale Molecular Modeling Book Detail

  • Author : Zakaria Alamiddine
  • Release Date : 2016
  • Publisher :
  • Genre :
  • Pages : 0
  • ISBN 13 :
  • File Size : 34,34 MB
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New Insights on the Binding of Insect Nicotinic Acetylcholine Receptor Agonists from Multiscale Molecular Modeling by Zakaria Alamiddine PDF Summary

Book Description: Insect nicotinic acetylcholine receptors (nAChRs) are nowadays one important target for insecticide discovery. In this work, we have determined from a multiscale molecular modeling approach (i) the structural and conformational features of nine competitive modulators of insect nAChRs, among which the seven neonicotinoids and two emerging compounds (sulfoxaflor and flupyradifurone) (ii) the interactions of the nine compounds with a 3D model of insect nAChRs, Ac-AChBP, from docking (iii) the structural fluctuations and the variation of interaction energies of the different complexes as a function of time from molecular dynamic (MD) simulations over a period of 40 ns (iv) refined structural and energetic parameters of a selection of the most relevant complexes from QM/QM' calculations. These studies have highlighted the important flexible character of the compounds, a significant number of energetic minima (from 5 to 10) being observed on a narrow energetic range (of about 10 kJ mol-1). The docking and MD simulations have pointed out notable differences of interactions of the ligands allowing the determination of a ranking of their interaction energies with Ac-AChBP. Finally, the trends suggested by the previous molecular modeling investigations have been refined by QM/QM' calculations, that have led to accurate structural and energetic parameters for the various key components of the binding of these important insecticides to their target.

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