In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …

Drug-induced blockade of the human ether-à-go-go-related gene (hERG) channel is today
considered the main cause of cardiotoxicity in postmarketing surveillance. Hence, several …

Abstract Analysis of interactions in biological systems is at the core of almost every
biological study. Being a principal tool, graph theory as a mathematical formalism, aims to …

Identifying drug-target interactions (DTIs) is instructive in drug design and disease treatment.
Existing studies typically used the properties of nodes (drug chemical structure and protein …

Active pharmaceutical ingredients (APIs), their metabolites, and transformation products
(TPs) occur globally in the environment. They pose a risk to both environmental and human …

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 …

Drug-induced cardiotoxicity is a potentially lethal and yet one of the most common side
effects with the drugs in clinical use. Most of the drug-induced cardiotoxicity is associated …

The human ether-à-go-go-related gene (hERG) encodes the Kv11. 1 voltage-gated
potassium ion (K+) channel that conducts the rapidly activating delayed rectifier current (I Kr) …

Acute ischemic stroke (AIS) is a serious cardiovascular and cerebrovascular disease;
Oxidative stress and neuroinflammation are important factors which destroy blood-brain …

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 …