Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
08 Aug 2023
08 Aug 2023
Historique:
medline:
9
8
2023
pubmed:
17
7
2023
entrez:
17
7
2023
Statut:
ppublish
Résumé
Patient symptom relief is often heavily influenced by the residence time of the inhibitor-target complex. For the human muscarinic receptor 3 (hMR3), tiotropium is a long-acting bronchodilator used in conditions such as asthma or chronic obstructive pulmonary disease (COPD). The mechanistic insights into this inhibitor remain unclear; specifically, the elucidation of the main factors determining the unbinding rates could help develop the next generation of antimuscarinic agents. Using our novel unbinding algorithm, we were able to investigate ligand dissociation from hMR3. The unbinding paths of tiotropium and two of its analogues,
Identifiants
pubmed: 37458730
doi: 10.1021/acs.jctc.3c00023
pmc: PMC10413856
doi:
Substances chimiques
Muscarinic Antagonists
0
Tiotropium Bromide
XX112XZP0J
Bronchodilator Agents
0
Receptors, Muscarinic
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
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