Search Results - "De Benedetti, G"

Update 1 of: Computational Modeling Approaches to Structure–Function Analysis of G Protein-Coupled Receptors by Fanelli, Francesca, De Benedetti, Pier G

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Computational Modeling Approaches to Structure−Function Analysis of G Protein-Coupled Receptors by Fanelli, Francesca, De Benedetti, Pier G

“…A critical review of the results of computational experiments concerning different aspects of family A G protein-coupled receptors (GPCRs) is presented. GPCRs…”
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Protonation states and conformational ensemble in ligand-based QSAR modeling by De Benedetti, Pier G

“…Drug affinity and function depend on the different protonation species (present in the biological context) that generate different conformational ensembles…”
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Activation mechanism of human oxytocin receptor: a combined study of experimental and computer-simulated mutagenesis by Fanelli, F, Barbier, P, Zanchetta, D, de Benedetti, P G, Chini, B

“…The aim of this study was to investigate the molecular changes associated with the transition of the human oxytocin receptor from its inactive to its active…”
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Electrostatic Analysis and Brownian Dynamics Simulation of the Association of Plastocyanin and Cytochrome F by De Rienzo, Francesca, Gabdoulline, Razif R., Menziani, M. Cristina, De Benedetti, Pier G., Wade, Rebecca C.

“…The oxidation of cytochrome f by the soluble cupredoxin plastocyanin is a central reaction in the photosynthetic electron transfer chain of all oxygenic…”
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The activation process of the α1B-adrenergic receptor: Potential role of protonation and hydrophobicity of a highly conserved aspartate by Scheer, Alexander, Fanelli, Francesca, Costa, Tommaso, De Benedetti, Pier G., Cotecchia, Susanna

“…In this study, a quantitative approach was used to investigate the role of D142, which belongs to the highly conserved E/DRY sequence, in the activation…”
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Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4 by De Rienzo, F, Fanelli, F, Menziani, M C, De Benedetti, P G

“…Three-dimensional models of the cytochromes P450 IA2, P450 IID6 and P450 IIIA4 were built by means of comparative modeling using the X-ray crystallographic…”
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Novel Potent and Selective Central 5-HT3 Receptor Ligands Provided with Different Intrinsic Efficacy. 1. Mapping the Central 5-HT3 Receptor Binding Site by Arylpiperazine Derivatives by Cappelli, Andrea, Anzini, Maurizio, Vomero, Salvatore, Mennuni, Laura, Makovec, Francesco, Doucet, Edith, Hamon, Michel, Bruni, Giancarlo, Romeo, Maria R, Menziani, M. Cristina, De Benedetti, Pier G, Langer, Thierry

“…Synthesis and pharmacological evaluation of a series of condensed quinoline and pyridine derivatives bearing a N-methylpiperazine moiety attached to the…”
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Computational modeling approaches to quantitative structure–binding kinetics relationships in drug discovery by De Benedetti, Pier G., Fanelli, Francesca

“…•The interplay of kinetic rates and binding affinity is essential in drug design/discovery.•Examples of linear correlations between kinetic rates and binding…”
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Design, Synthesis, Structural Studies, Biological Evaluation, and Computational Simulations of Novel Potent AT1 Angiotensin II Receptor Antagonists Based on the 4-Phenylquinoline Structure by Cappelli, Andrea, Pericot Mohr, Gal.la, Gallelli, Andrea, Rizzo, Milena, Anzini, Maurizio, Vomero, Salvatore, Mennuni, Laura, Ferrari, Flora, Makovec, Francesco, Menziani, M. Cristina, De Benedetti, Pier G, Giorgi, Gianluca

“…Novel AT1 receptor antagonists bearing substituted 4-phenylquinoline moieties instead of the classical biphenyl fragment were designed and synthesized as the…”
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Mechanisms of Inter- and Intramolecular Communication in GPCRs and G Proteins by Raimondi, Francesco, Seeber, Michele, De Benedetti, Pier G, Fanelli, Francesca

“…This study represents the first attempt to couple, by computational experiments, the mechanisms of intramolecular and intermolecular communication concerning a…”
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Multiscale quantum chemical approaches to QSAR modeling and drug design by De Benedetti, Pier G., Fanelli, Francesca

“…•The fundamentals of correlation analysis and QSAR modeling have been reported.•Quantum chemical-based QSARs have been compared in the LFER conceptual…”
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Inactive and active states and supramolecular organization of GPCRs: insights from computational modeling by Fanelli, Francesca, De Benedetti, Pier G

“…Herein we make an overview of the results of our computational experiments aimed at gaining insight into the molecular mechanisms of GPCR functioning either in…”
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Novel Potent and Selective Central 5-HT3 Receptor Ligands Provided with Different Intrinsic Efficacy. 2. Molecular Basis of the Intrinsic Efficacy of Arylpiperazine Derivatives at the Central 5-HT3 Receptors by Cappelli, Andrea, Anzini, Maurizio, Vomero, Salvatore, Canullo, Laura, Mennuni, Laura, Makovec, Francesco, Doucet, Edith, Hamon, Michel, Menziani, M. Cristina, De Benedetti, Pier G, Bruni, Giancarlo, Romeo, Maria R, Giorgi, Gianluca, Donati, Alessandro

“…Novel 5-HT3 receptor ligands were designed and synthesized with the aim of obtaining deeper insight into the molecular basis of the intrinsic efficacy of…”
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Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations by Vitale, Rosa Maria, Pedone, Carlo, De Benedetti, Pier G., Fanelli, Francesca

“…Comparative molecular dynamics simulations of both subtypes 1 and 2 of the melanin‐concentrating hormone receptor (MCHR1 and MCHR2, respectively) in their free…”
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Mutational analysis of the highly conserved arginine within the Glu/Asp-Arg-Tyr motif of the alpha(1b)-adrenergic receptor: effects on receptor isomerization and activation by Scheer, A, Costa, T, Fanelli, F, De Benedetti, P G, Mhaouty-Kodja, S, Abuin, L, Nenniger-Tosato, M, Cotecchia, S

“…We have suggested previously that both the negatively and positively charged residues of the highly conserved Glu/Asp-Arg-Tyr (E/DRY) motif play an important…”
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Synthesis, Screening, and Molecular Modeling of New Potent and Selective Antagonists at the α1d Adrenergic Receptor by Leonardi, Amedeo, Barlocco, Daniela, Montesano, Federica, Cignarella, Giorgio, Motta, Gianni, Testa, Rodolfo, Poggesi, Elena, Seeber, Michele, De Benedetti, Pier G., Fanelli, Francesca

“…In the present study, more than 75 compounds structurally related to BMY 7378 have been designed and synthesized. Structural variations of each part of the…”
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Protonation states and conformational dynamics in ligand-target recognition and binding by De Benedetti, Pier G

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Synthesis, Pharmacological Evaluation, and Structure−Activity Relationship and Quantitative Structure−Activity Relationship Studies on Novel Derivatives of 2,4-Diamino-6,7-dimethoxyquinazoline α1-Adrenoceptor Antagonists by Leonardi, Amedeo, Motta, Gianni, Boi, Carlo, Testa, Rodolfo, Poggesi, Elena, De Benedetti, Pier G, Menziani, M. Cristina

“…A new series of novel piperazine and non-piperazine derivatives of 2,4-diamino-6,7-dimethoxyquinazoline was synthesized and evaluated for binding affinity…”
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Mapping the Peripheral Benzodiazepine Receptor Binding Site by Conformationally Restrained Derivatives of 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide (PK11195) by Cappelli, Andrea, Anzini, Maurizio, Vomero, Salvatore, De Benedetti, Pier G, Menziani, Maria Cristina, Giorgi, Gianluca, Manzoni, Cristina

“…A synthetic−computational approach to the study of the binding site of peripheral benzodiazepine receptor (PBR) ligands related to…”
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