Insight into tetrodotoxin blockade and resistance mechanisms of Nav1.2 sodium channel by theoretical approaches
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Summary
Based on the computational results, the H‐bond interactions between C4‐OH and C9‐OH of TTX and the outer ring carboxylates of the selectivity‐filter residues, and the cation–π interaction between the primary amine of guanidinium and Phe385 determine the difference of their binding affinities provide a valuable model to design potent and selective neurotoxins of Nav1.2‐TTX and shed light on the blocking mechanism
- Type
- article
- Published
- 2018-08-01
- Cited by
- 5
- References
- 72
- OpenAlex
- https://openalex.org/W2800296063
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:4995003
Keywords
Tetrodotoxin, Chemistry, Sodium channel, Molecular dynamics, Homology modeling
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- Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.
Cited by
- Voltage-gated sodium channels: structures, functions, and molecular modeling.
- The voltage-gated sodium channel inhibitor, 4,9-anhydrotetrodotoxin, blocks human Nav1.1 in addition to Nav1.6
- P-Loop Channels: Experimental Structures, and Physics-Based and Neural Networks-Based Models
- Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies
- Structural Studies of Ion Channels: Achievements, Problems, and Perspectives
- Structural studies of ion channels: achievements, problems and perspectives
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