Ensemble-Based Virtual Screening Led to the Discovery of Novel Lead Molecules as Potential NMBAs

Neuromuscular blocking agents (NMBAs) are routinely used during anesthesia to relax skeletal muscle. Nicotinic acetylcholine receptors (nAChRs) are ligand-gated ion channels; NMBAs can induce muscle paralysis by preventing the neurotransmitter acetylcholine (ACh) from binding to nAChRs situated on t...

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Bibliographic Details
Published in:	Molecules (Basel, Switzerland) Vol. 29; no. 9; p. 1955
Main Authors:	Zhang, Yi, Ge, Gonghui, Xu, Xiangyang, Wu, Jinhui
Format:	Journal Article
Language:	English
Published:	Switzerland MDPI AG 01-05-2024
Subjects:	Analysis Binding Sites Drug Discovery - methods Humans Intubation Ligands molecular docking Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Molecular weight Muscles Musculoskeletal system Neuromuscular blocking agents Neuromuscular Blocking Agents - chemistry NMBAs pharmacophore model Physiological aspects Protein Binding Receptors, Nicotinic - chemistry Receptors, Nicotinic - metabolism virtual screening pharmacophore model NMBAs molecular docking virtual screening molecular dynamics
Online Access:	Get full text
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