Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations-Reference-Cited by-同舟云学术

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Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations

Published:2023-04-13 Issue:9 Volume:63 Page:2842-2856
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Galvani Francesca¹^ORCID,Pala Daniele²,Cuzzolin Alberto²,Scalvini Laura¹^ORCID,Lodola Alessio¹^ORCID,Mor Marco¹³^ORCID,Rizzi Andrea²

Affiliation:

1. Dipartimento di Scienze degli Alimenti e del Farmaco, Università degli Studi di Parma, Parco Area delle Scienze 27/A, I-43124 Parma, Italy

2. Chemistry Research and Drug Design Department, Chiesi Farmaceutici S.p.A., Largo F. Belloli 11/A, 43122 Parma, Italy

3. Microbiome Research Hub, University of Parma, Parco Area delle Scienze 11/A, I-43124 Parma, Italy

Funder

Regione Emilia-Romagna

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00042

Reference76 articles.

1. The drug–target residence time model: a 10-year retrospective

2. Binding kinetics and mechanism of action: toward the discovery and development of better and best in class drugs

3. Pharmacokinetics and the drug–target residence time concept

4. Exploring the Mechanism of Agonist Efficacy: A Relationship between Efficacy and Agonist Dissociation Rate at the Muscarinic M3 Receptor

5. Equilibrium and kinetic selectivity profiling on the human adenosine receptors

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1. Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A₃ Receptor;The Journal of Physical Chemistry B;2024-01-18

2. Molecular Determinants of EphA2 and EphB2 Antagonism Enable the Design of Ligands with Improved Selectivity;Journal of Chemical Information and Modeling;2023-11-01

3. Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor;Journal of Chemical Theory and Computation;2023-07-17

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