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

@article{citeulike:2943637, abstract = {A group of agonists for the alpha7 neuronal nicotinic acetylcholine receptors (nAChRs) was investigated, and their free energies of binding DeltaGbind 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 DeltaGbind 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. {\copyright} 2008 Wiley Periodicals, Inc. J Comput Chem 2008}, address = {Istituto di Chimica Farmaceutica e Tossicologica ldquoPietro Pratesirdquo, Universit\`{a} degli Studi di Milano, Via Mangiagalli 25, 20133 Milano, Italy; Dipartimento di Scienze Farmaceutiche, ldquoAlma Mater Studiorumrdquo - Universit\`{a} di Bologna, Via Belmeloro 6, 40126 Bologna, Italy}, author = {Grazioso, Giovanni and Cavalli, Andrea and De Amici, Marco and Recanatini, Maurizio and De Micheli, Carlo}, citeulike-article-id = {2943637}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.21019}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/119139787/ABSTRACT}, doi = {10.1002/jcc.21019}, journal = {Journal of Computational Chemistry}, keywords = {apbs, electrostatics, protein-ligand\_interactions, solvation}, number = {9999}, pages = {NA+}, posted-at = {2008-06-30 11:30:07}, priority = {0}, title = {Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach}, url = {http://dx.doi.org/10.1002/jcc.21019}, volume = {9999}, year = {2008} }

TY - JOUR ID - citeulike:2943637 L3 - citeulike-article-id:2943637 N2 - A group of agonists for the alpha7 neuronal nicotinic acetylcholine receptors (nAChRs) was investigated, and their free energies of binding DeltaGbind 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 DeltaGbind 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 Wiley Periodicals, Inc. J Comput Chem 2008 IS - 9999 JF - Journal of Computational Chemistry AD - Istituto di Chimica Farmaceutica e Tossicologica ldquoPietro Pratesirdquo, Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milano, Italy; Dipartimento di Scienze Farmaceutiche, ldquoAlma Mater Studiorumrdquo - Università di Bologna, Via Belmeloro 6, 40126 Bologna, Italy TI - Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach VL - 9999 SP - NA KW - apbs KW - electrostatics KW - protein-ligand_interactions KW - solvation AU - Grazioso, Giovanni AU - Cavalli, Andrea AU - De Amici, Marco AU - Recanatini, Maurizio AU - De Micheli, Carlo PY - 2008/// UR - http://dx.doi.org/10.1002/jcc.21019 ER -