Recent advances in computer-aided structure-based drug design on ion channels

P Pliushcheuskaya, G Künze - International Journal of Molecular …, 2023 - mdpi.com
Ion channels play important roles in fundamental biological processes, such as electric
signaling in cells, muscle contraction, hormone secretion, and regulation of the immune …

Toward reducing hERG affinities for DAT inhibitors with a combined machine learning and molecular modeling approach

KH Lee, AD Fant, J Guo, A Guan, J Jung… - Journal of chemical …, 2021 - ACS Publications
Psychostimulant drugs, such as cocaine, inhibit dopamine reuptake via blockading the
dopamine transporter (DAT), which is the primary mechanism underpinning their abuse …

Colombian Scorpion Centruroides margaritatus: Purification and Characterization of a Gamma Potassium Toxin with Full-Block Activity on the hERG1 Channel

J Beltrán-Vidal, E Carcamo-Noriega, N Pastor… - Toxins, 2021 - mdpi.com
The Colombian scorpion Centruroides margaritatus produces a venom considered of low
toxicity. Nevertheless, there are known cases of envenomation resulting in cardiovascular …

The voltage-sensing domain of a hERG1 mutant is a cation-selective channel

M Kudaibergenova, J Guo, HM Khan, J Lees-Miller… - Biophysical …, 2022 - cell.com
A cationic leak current known as an" omega current" may arise from mutations of the first
charged residue in the S4 of the voltage sensor domains of sodium and potassium voltage …

An Insight into the Potassium Currents of hERG and Their Simulation

R Guidelli - Molecules, 2023 - mdpi.com
By assuming that a stepwise outward movement of the four S4 segments of the hERG
potassium channel determines a concomitant progressive increase in the flow of the …

[PDF][PDF] Uncovering the molecular mechanisms of cardiac ion channels' regulation by lipids and pore formation in membranes using computer simulations

H Mesa Galloso - 2023 - core.ac.uk
Membranes are complex cellular structures consisting of many different lipid types, a variety
of bound proteins, and other molecules. Growing evidence suggests that membranes and …

[PDF][PDF] Uncovering Molecular Mechanisms in Control of Cardiac Ion Channels' Function by Combined Computer Simulations and Experiments

WE Miranda-Delgado - 2021 - prism.ucalgary.ca
A myriad of cellular responses is dependent on selective membrane-permeation of charged
species through membrane proteins known as ion channels. Among them, the ryanodine …