A group of agonists for the alpha7 neuronal nicotinic acetylcholine receptors (nAChRs) was investigated, and their free energies of binding DeltaG(bind) were calculated by applying the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) approach. This method, based on molecular dynamics simulations of fully solvated protein-ligand complexes, allowed us to estimate the contribution of both polar and nonpolar terms as well as the entropy to the overall free energy of binding. The calculated results were in a good agreement with the experimentally determined DeltaG(bind) values, thereby pointing to the MM-PBSA protocol as a valuable computational tool for the rational design of specific agents targeting the neuronal alpha7 nAChR subtypes.

Grazioso G., Cavalli A., De Amici M., Recanatini M., De Micheli C. (2008). Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach. JOURNAL OF COMPUTATIONAL CHEMISTRY, 29, 2593-2602 [10.1002/jcc.21019].

Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach

CAVALLI, ANDREA;RECANATINI, MAURIZIO;
2008

Abstract

A group of agonists for the alpha7 neuronal nicotinic acetylcholine receptors (nAChRs) was investigated, and their free energies of binding DeltaG(bind) were calculated by applying the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) approach. This method, based on molecular dynamics simulations of fully solvated protein-ligand complexes, allowed us to estimate the contribution of both polar and nonpolar terms as well as the entropy to the overall free energy of binding. The calculated results were in a good agreement with the experimentally determined DeltaG(bind) values, thereby pointing to the MM-PBSA protocol as a valuable computational tool for the rational design of specific agents targeting the neuronal alpha7 nAChR subtypes.
2008
Grazioso G., Cavalli A., De Amici M., Recanatini M., De Micheli C. (2008). Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach. JOURNAL OF COMPUTATIONAL CHEMISTRY, 29, 2593-2602 [10.1002/jcc.21019].
Grazioso G.; Cavalli A.; De Amici M.; Recanatini M.; De Micheli C.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/62679
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