Computational studies of marine toxins targeting ion channels (Q26853268)

biomedical investigative technique

main subject

1 reference

19 September 2019

1 reference

18 January 2021

M. Rashid

1

1 reference

Somayeh Mahdavi

series ordinal

2

1 reference

Serdar Kuyucak

series ordinal

3

1 reference

language of work or name

1 reference

13 March 2013

4 references

19 September 2019

18 January 2021

22 August 2022

4 references

19 September 2019

18 January 2021

22 August 2022

11

1 reference

issue

3

1 reference

page(s)

848-69

1 reference

Creative Commons Attribution 3.0 Unported

copyright license

3 references

Europe PubMed Central

19 September 2019

Europe PubMed Central

18 January 2021

A C-terminally amidated analogue of ShK is a potent and selective blocker of the voltage-gated potassium channel Kv1.3

Europe PubMed Central

22 August 2022

0 references

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Engineering a stable and selective peptide blocker of the Kv1.3 channel in T lymphocytes

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Kv1.3 channels are a therapeutic target for T cell-mediated autoimmune diseases

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

The voltage-gated Kv1.3 K(+) channel in effector memory T cells as new target for MS

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Crystal structure of a voltage-gated sodium channel in two potentially inactivated states

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Crystal structure of an orthologue of the NaChBac voltage-gated sodium channel

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

The crystal structure of a voltage-gated sodium channel

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Atomic structure of a voltage-dependent K+ channel in a lipid membrane-like environment

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

ShK-Dap22, a potent Kv1.3-specific immunosuppressive polypeptide

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

The Structure of the Potassium Channel: Molecular Basis of K+ Conduction and Selectivity

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Solution structure and proposed binding mechanism of a novel potassium channel toxin kappa-conotoxin PVIIA

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Solution structure of ShK toxin, a novel potassium channel inhibitor from a sea anemone

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Structure-activity relationships of mu-conotoxin GIIIA: structure determination of active and inactive sodium channel blocker peptides by NMR and simulated annealing calculations

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

All-atom empirical potential for molecular modeling and dynamics studies of proteins

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Scalable molecular dynamics with NAMD

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

HADDOCK: a protein-protein docking approach based on biochemical or biophysical information

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

VMD: visual molecular dynamics

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Therapeutic potential of venom peptides

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Principles of docking: An overview of search algorithms and a guide to scoring functions

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Structural conservation of the pores of calcium-activated and voltage-gated potassium channels determined by a sea anemone toxin

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Targeting effector memory T cells with a selective peptide inhibitor of Kv1.3 channels for therapy of autoimmune diseases

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

HADDOCK versus HADDOCK: new features and performance of HADDOCK2.0 on the CAPRI targets

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

A critical assessment of docking programs and scoring functions

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Structural basis of the selective block of Kv1.2 by maurotoxin from computer simulations

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Developing a comparative docking protocol for the prediction of peptide selectivity proﬁles: investigation of potassium channel toxins

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Binding modes of μ-conotoxin to the bacterial sodium channel (NaVAb)

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Modeling the binding of three toxins to the voltage-gated potassium channel (Kv1.3)

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Free energy simulations of ligand binding to the aspartate transporter Glt(Ph).

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Development of a sea anemone toxin as an immunomodulator for therapy of autoimmune diseases

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Analogs of the sea anemone potassium channel blocker ShK for the treatment of autoimmune diseases

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Accurate determination of the binding free energy for KcsA-charybdotoxin complex from the potential of mean force calculations with restraints

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Comparative study of the energetics of ion permeation in Kv1.2 and KcsA potassium channels

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Mu-conotoxins as leads in the development of new analgesics

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

The tetrodotoxin binding site is within the outer vestibule of the sodium channel

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Towards accurate free energy calculations in ligand protein-binding studies

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Basic ingredients of free energy calculations: a review

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Voltage-gated potassium channels as therapeutic targets

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Importance of the peptide backbone description in modeling the selectivity filter in potassium channels.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Mechanism and energetics of charybdotoxin unbinding from a potassium channel from molecular dynamics simulations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Computations of standard binding free energies with molecular dynamics simulations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Docking of mu-conotoxin GIIIA in the sodium channel outer vestibule

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Calculation of protein-ligand binding affinities.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Combining docking and molecular dynamic simulations in drug design

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Nuclear magnetic resonance structural studies of a potassium channel-charybdotoxin complex.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Slow inactivation in voltage gated potassium channels is insensitive to the binding of pore occluding peptide toxins.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Calculation of absolute protein-ligand binding free energy from computer simulations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Sodium channel toxins--receptor targeting and therapeutic potential

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Modeling P-loops domain of sodium channel: homology with potassium channels and interaction with ligands

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Calculating potentials of mean force from steered molecular dynamics simulations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Toxin determinants required for interaction with voltage-gated K+ channels

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Current views on scorpion toxins specific for K+-channels

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Conus venoms: a rich source of novel ion channel-targeted peptides

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Novel Interactions Identified between μ-Conotoxin and the Na+ Channel Domain I P-loop: Implications for Toxin-Pore Binding Geometry

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Molecular recognition and docking algorithms

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Electrostatic and steric contributions to block of the skeletal muscle sodium channel by mu-conotoxin

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Clockwise domain arrangement of the sodium channel revealed by (mu)-conotoxin (GIIIA) docking orientation.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

mu-conotoxin GIIIA interactions with the voltage-gated Na(+) channel predict a clockwise arrangement of the domains

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

A marine snail neurotoxin shares with scorpion toxins a convergent mechanism of blockade on the pore of voltage-gated K channels

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

The block of Shaker K+ channels by kappa-conotoxin PVIIA is state dependent

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

kappa-Conotoxin PVIIA is a peptide inhibiting the shaker K+ channel

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Characterization of a potassium channel toxin from the Caribbean Sea anemone Stichodactyla helianthus

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Free energy via molecular simulation: applications to chemical and biomolecular systems

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Conus geographus toxins that discriminate between neuronal and muscle sodium channels.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Integrating statistical pair potentials into protein complex prediction.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Energetics of ion permeation, rejection, binding, and block in gramicidin A from free energy simulations

31 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Binding of kappa-conotoxin PVIIA to Shaker K+ channels reveals different K+ and Rb+ occupancies within the ion channel pore

31 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Action of derivatives of mu-conotoxin GIIIA on sodium channels. Single amino acid substitutions in the toxin separately affect association and dissociation rates

31 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3705375

Potassium channels and the atomic basis of selective ion conduction (Nobel Lecture).

31 May 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Ligand binding to the voltage-gated Kv1.5 potassium channel in the open state--docking and computer simulations of a homology model

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Molecular basis of inhibitory peptide maurotoxin recognizing Kv1.2 channel explored by ZDOCK and molecular dynamic simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Molecular dynamics simulations of membrane proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Nonequilibrium Equality for Free Energy Differences

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Conserved functional surface of antimammalian scorpion β-toxins

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Affinity and selectivity of ShK toxin for the Kv1 potassium channels from free energy simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Why the Drosophila Shaker K+ channel is not a good model for ligand binding to voltage-gated Kv1 channels.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Electrostatic recognition and induced fit in the kappa-PVIIA toxin binding to Shaker potassium channel.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Architecture and pore block of eukaryotic voltage-gated sodium channels in view of NavAb bacterial sodium channel structure

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Predominant interactions between mu-conotoxin Arg-13 and the skeletal muscle Na+ channel localized by mutant cycle analysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Principles of docking: An overview of search algorithms and a guide to scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Strategy for rapid immobilization of prey by a fish-hunting marine snail

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

Single amino acid substitutions in kappa-conotoxin PVIIA disrupt interaction with the shaker K+ channel

21 January 2018

1 reference

12 December 2020

Active site of mu-conotoxin GIIIA, a peptide blocker of muscle sodium channels

1 reference

12 December 2020

Binding of organic cations to gramicidin A channel studied with AutoDock and molecular dynamics simulations

1 reference

12 December 2020

Potential of mean force calculations of ligand binding to ion channels from Jarzynski's equality and umbrella sampling

1 reference

12 December 2020

Charybdotoxin unbinding from the mKv1.3 potassium channel: a combined computational and experimental study

1 reference

12 December 2020

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

7 January 2021

inferred from DOI database lookup

GROMACS 3.0: a package for molecular simulation and trajectory analysis

1 reference

https://api.crossref.org/works/10.3390%2FMD11030848

7 January 2021

inferred from DOI database lookup

Identifiers

0 references

1 reference

PubMed publication ID

23528952

1 reference