Cargando…

Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors

[Image: see text] The effects of the neurohormone melatonin are mediated by the activation of the GPCRs MT(1) and MT(2) in a variety of tissues. Crystal structures suggest ligand access to the orthosteric binding site of MT(1) and MT(2) receptors through a lateral channel between transmembrane (TM)...

Descripción completa

Detalles Bibliográficos
Autores principales:	Elisi, Gian Marco, Scalvini, Laura, Lodola, Alessio, Mor, Marco, Rivara, Silvia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8757440/ https://www.ncbi.nlm.nih.gov/pubmed/34932329 http://dx.doi.org/10.1021/acs.jcim.1c01183

Ejemplares similares

Chiral Recognition of Flexible Melatonin Receptor Ligands Induced by Conformational Equilibria
por: Elisi, Gian Marco, et al.
Publicado: (2020)

Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency
por: Galvani, Francesca, et al.
Publicado: (2022)

Free-energy studies reveal a possible mechanism for oxidation-dependent inhibition of MGL
por: Scalvini, Laura, et al.
Publicado: (2016)

Synthesis and Characterization of New Bivalent Agents as Melatonin- and Histamine H(3)-Ligands
por: Pala, Daniele, et al.
Publicado: (2014)

New classes of potent heparanase inhibitors from ligand-based virtual screening
por: Pala, Daniele, et al.
Publicado: (2020)

Comparative Analysis of Virtual Screening Approaches in the Search for Novel EphA2 Receptor Antagonists
por: Callegari, Donatella, et al.
Publicado: (2015)

Homology Models of Melatonin Receptors: Challenges and Recent Advances
por: Pala, Daniele, et al.
Publicado: (2013)

Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
por: Galvani, Francesca, et al.
Publicado: (2023)

A Catalytic Mechanism for Cysteine N-Terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations
por: Lodola, Alessio, et al.
Publicado: (2012)

Amino Acid Derivatives as Palmitoylethanolamide Prodrugs: Synthesis, In Vitro Metabolism and In Vivo Plasma Profile in Rats
por: Vacondio, Federica, et al.
Publicado: (2015)

Different roles for the acyl chain and the amine leaving group in the substrate selectivity of N-Acylethanolamine acid amidase
por: Ghidini, Andrea, et al.
Publicado: (2021)

Molecular Determinants of EphA2 and EphB2 Antagonism Enable the Design of Ligands with Improved Selectivity
por: Guidetti, Lorenzo, et al.
Publicado: (2023)

N‐(Anilinoethyl)amide Melatonergic Ligands with Improved Water Solubility and Metabolic Stability
por: Ferlenghi, Francesca, et al.
Publicado: (2021)

Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents
por: Arafet, Kemel, et al.
Publicado: (2023)

Repurposing of Drugs Targeting YAP-TEAD Functions
por: Elisi, Gian Marco, et al.
Publicado: (2018)

Self-Assembly of Functionalized Lipophilic Guanosines into Cation-Free Stacked Guanine-Quartets
por: Campitiello, Marilena, et al.
Publicado: (2021)

Antiproliferative and pro-apoptotic activity of melatonin analogues on melanoma and breast cancer cells
por: Gatti, Giuliana, et al.
Publicado: (2017)

Identification of a Quinone Derivative as a YAP/TEAD Activity Modulator from a Repurposing Library
por: Lauriola, Angela, et al.
Publicado: (2022)

Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes
por: Lu, Huixia, et al.
Publicado: (2020)

Synthesis and Structure-Activity Relationships of Amino Acid Conjugates of Cholanic Acid as Antagonists of the EphA2 Receptor
por: Russo, Simonetta, et al.
Publicado: (2013)

Physiologically-based pharmacokinetic simulations in pharmacotherapy: selection of the optimal administration route for exogenous melatonin
por: Savoca, Adriana, et al.
Publicado: (2019)

Protein-Protein Interaction Inhibitors Targeting the Eph-Ephrin System with a Focus on Amino Acid Conjugates of Bile Acids
por: Guidetti, Lorenzo, et al.
Publicado: (2022)

An Optimized Workflow for the Discovery of New Antimicrobial Compounds Targeting Bacterial RNA Polymerase Complex Formation
por: Caputo, Alessia, et al.
Publicado: (2022)

Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations
por: Marco, Esther, et al.
Publicado: (2005)

A lipophilicity-based energy function for membrane-protein modelling and design
por: Weinstein, Jonathan Yaacov, et al.
Publicado: (2019)

Metabolic Soft Spot and Pharmacokinetics: Functionalization of C-3 Position of an Eph–Ephrin Antagonist Featuring a Bile Acid Core as an Effective Strategy to Obtain Oral Bioavailability in Mice
por: Ferlenghi, Francesca, et al.
Publicado: (2021)

New Coumarin Derivatives as Cholinergic and Cannabinoid System Modulators
por: Montanari, Serena, et al.
Publicado: (2021)

Chemosensitization by lipophilic nitroimidazoles.
por: Twentyman, P. R., et al.
Publicado: (1983)

Hydrophilic or Lipophilic Statins?
por: Climent, Elisenda, et al.
Publicado: (2021)

Accurate Binding Free Energy Method from End-State MD Simulations
por: Akkus, Ebru, et al.
Publicado: (2022)

Carrier-free cellular uptake and the gene-silencing activity of the lipophilic siRNAs is strongly affected by the length of the linker between siRNA and lipophilic group
por: Petrova, Natalya S., et al.
Publicado: (2012)

Binding energies and the entry route of palmitic acid and palmitoylcarnitine into myoglobin
por: Chintapalli, Sree V., et al.
Publicado: (2018)

Kinetic analysis and molecular modeling of the inhibition mechanism of roneparstat (SST0001) on human heparanase
por: Pala, Daniele, et al.
Publicado: (2016)

Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site
por: Dolenc, Jožica, et al.
Publicado: (2005)

Simulation of Reversible Protein–Protein Binding and Calculation of Binding Free Energies Using Perturbed Distance Restraints
por: Perthold, Jan Walther, et al.
Publicado: (2017)

Pharmacokinetic models for lipophilic compounds.
por: Matthews, H B, et al.
Publicado: (1977)

Lipophilicity Studies on Thiosemicarbazide Derivatives
por: Paneth, Agata, et al.
Publicado: (2017)

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules
por: Ghiandoni, Gian Marco, et al.
Publicado: (2023)

Free Energy Simulations of a GTPase: GTP and GDP Binding to Archaeal Initiation Factor 2
por: Satpati, Priyadarshi, et al.
Publicado: (2011)

Supported Zeolite Beta Layers via an Organic Template-Free Preparation Route
por: Reuss, Stephanie, et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_pk0t8svki5siehd10k42fou9c8