Virtual screening of DrugBank database for hERG blockers using topological Laplacian-assisted AI models
The human ether-a-go-go (hERG) potassium channel (K v 11. 1) plays a critical role in
mediating cardiac action potential. The blockade of this ion channel can potentially lead fatal …
mediating cardiac action potential. The blockade of this ion channel can potentially lead fatal …
MultiCBlo: Enhancing predictions of compound-induced inhibition of cardiac ion channels with advanced multimodal learning
Predicting compound-induced inhibition of cardiac ion channels is crucial and challenging,
significantly impacting cardiac drug efficacy and safety assessments. Despite the …
significantly impacting cardiac drug efficacy and safety assessments. Despite the …
Structural modeling of hERG channel–drug interactions using Rosetta
AM Emigh Cortez, KR DeMarco, K Furutani… - Frontiers in …, 2023 - frontiersin.org
The human ether-a-go-go-related gene (hERG) not only encodes a potassium-selective
voltage-gated ion channel essential for normal electrical activity in the heart but is also a …
voltage-gated ion channel essential for normal electrical activity in the heart but is also a …
Machine-learning technique, QSAR and molecular dynamics for hERG–drug interactions
One of the most well-known anti-targets defining medication cardiotoxicity is the voltage-
dependent hERG K+ channel, which is well-known for its crucial involvement in cardiac …
dependent hERG K+ channel, which is well-known for its crucial involvement in cardiac …
Inhibition of the hERG potassium channel by a methanesulphonate-free E-4031 analogue
MV Helliwell, Y Zhang, A El Harchi, CE Dempsey… - Pharmaceuticals, 2023 - mdpi.com
hERG (human Ether-à-go-go Related Gene)-encoded potassium channels underlie the
cardiac rapid delayed rectifier (IKr) potassium current, which is a major target for …
cardiac rapid delayed rectifier (IKr) potassium current, which is a major target for …
Population-specific variations in KCNH2 predispose patients to delayed ventricular repolarization upon dihydroartemisinin-piperaquine therapy
Dihydroartemisinin-piperaquine is efficacious for the treatment of uncomplicated malaria
and its use is increasing globally. Despite the positive results in fighting malaria, inhibition of …
and its use is increasing globally. Despite the positive results in fighting malaria, inhibition of …
Evaluating sequential and allosteric activation models in IKs channels with mutated voltage sensors
The ion-conducting I Ks channel complex, important in cardiac repolarization and
arrhythmias, comprises tetramers of KCNQ1 α-subunits along with 1–4 KCNE1 accessory …
arrhythmias, comprises tetramers of KCNQ1 α-subunits along with 1–4 KCNE1 accessory …
Toward high-resolution modeling of small molecule–ion channel interactions
Ion channels are critical drug targets for a range of pathologies, such as epilepsy, pain, itch,
autoimmunity, and cardiac arrhythmias. To develop effective and safe therapeutics, it is …
autoimmunity, and cardiac arrhythmias. To develop effective and safe therapeutics, it is …
Chelerythrine triggers the prolongation of QT interval and induces cardiotoxicity by promoting the degradation of hERG channels
F Wang, B Wang, X Gu, X Li, X Liu, B Li - Journal of Biological Chemistry, 2025 - jbc.org
Cardiotoxicity is a serious adverse reaction during drug treatment. The cardiac human ether-
a-go-go-related gene (hERG) channels play a crucial role in driving cardiac action potential …
a-go-go-related gene (hERG) channels play a crucial role in driving cardiac action potential …
The impact of uncertainty in hERG binding mechanism on in silico predictions of drug‐induced proarrhythmic risk
Abstract Background and Purpose Drug‐induced reduction of the rapid delayed rectifier
potassium current carried by the human Ether‐à‐go‐go‐Related Gene (hERG) channel is …
potassium current carried by the human Ether‐à‐go‐go‐Related Gene (hERG) channel is …