Advanced Molecular Modeling Techniques Applied to Ion Channels Blockers - Ion Channels and Their Inhibitors - page 54

cardiac arrhythmias and heart failure, Alzheimer's as well as Parkinson's diseases,
and many others. Molecular Docking, Molecular Dynamics simulations, quantum
chemical calculations, QM/MM calculations and 2D-, 3D- and 4D-QSAR, ADMET
prediction have been widely used to drug discovery. In this article, we have
highlighted the most recent applications of molecular modeling techniques to ion
channels blockers and given the perspective.

Keywords Ion channels blockers • Molecular modeling • QSAR • ADMET • MD
simulations • Docking • Quantum chemical calculations

Abbreviations

2D-QSAR Two-dimensional quantitative structure-activity relationships

3D Three dimensional

3D-QSAR Three-dimensional quantitative structure-activity relationships

4D-QSAR Four-dimensional quantitative structure-activity relationships

A Activity

AChBP Acetylcholine binding protein

ADMET Absorption, distribution, metabolism, excretion, and toxicity

AEs Adverse events

AgTX Agitoxin

A b b -Amyloid peptide

BD Brownian dynamics

ChTX Charybdotoxin

CoMFA Comparative molecular field analysis

CoMSIA Comparative molecular similarity indices analysis

DFT Density functional theory

FDA Food and drug administration

GA Genetic algorithm

GABA Gamma-aminobutyric acid

GlyR Glycine receptor

hASIC The human acid-sensing ion channel

HaTx1 Hanatoxin1

hERG The human ether-a-go-go related gene

HF Hartree Fock

KATP ATP-sensitive potassium channels

KCOs Potassium channel openers

Kir The inwardly rectifying potassium channel

KITX Kaliotoxin

Kv Voltage-gated potassium channel

LBD Ligand binding domain