Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

One of the most common drivers in human cancer is the mutant KRAS protein. Not so long
ago KRAS was considered as an undruggable oncoprotein. After a long struggle, however …

Molecular dynamics (MD) simulation is a useful technique to study the interaction between
molecules and how they are affected by various processes and processing conditions. This …

Human cytochrome P450 (CYP) enzymes are widely known for their pivotal role in the
metabolism of drugs and other xenobiotics as well as of endogenous chemicals. In addition …

Interactions of 21 fentanyl derivatives with μ-opioid receptor (μOR) were studied using
experimental and theoretical methods. Their binding to μOR was assessed with radioligand …

Highlights•Biased GPCR modulators provide various therapeutic benefits.•The number of
newly identified biased ligands is constantly increasing.•Understanding underlying receptor …

Multidrug efflux systems play a prominent role in medicine, as they are important
contributors to bacterial antibiotic resistance. NorA is an efflux pump transporter from the …

Molecular dynamics (MD) is a powerful computational technique that allows us to simulate
the interactions of atoms and molecules of a system over a specific period of time through …

Pharmacophore models are an accurate and minimal tridimensional abstraction of
intermolecular interactions between chemical structures, usually derived from a group of …

Due to the involvement of G protein-coupled receptors (GPCRs) in most of the physiological
and pathological processes in humans they have been attracting a lot of attention from …