Background Molecular docking methods are commonly used for predicting binding modes
and energies of ligands to proteins. For accurate complex geometry and binding energy …

During the last decade, network approaches became a powerful tool to describe protein
structure and dynamics. Here we review the links between disordered proteins and the …

Motivation: Human serum albumin (HSA), the most abundant plasma protein is well known
for its extraordinary binding capacity for both endogenous and exogenous substances, …

Acetaminophen is a widely used over-the-counter drug that causes severe hepatic damage
upon overdose. Cytochrome P450-dependent oxidation of acetaminophen results in the …

Human P-glycoprotein (P-gp) is an ATP-binding cassette multidrug transporter that confers
resistance to a wide range of chemotherapeutic agents in cancer cells by active efflux of the …

Knowledge of the relationship between protein’s structure and its dynamic behavior is
essential for understanding protein function. In this study, the description of a protein three-…

Photodynamic therapy (PDT) is a tumor treatment modality in which a tumorlocalized
photosensitizer is excited with light, which results in local production of reactive oxygen species, …

BCRP (also known as ABCG2, MXR, and ABC-P) is a member of the ABC family that transports
a wide variety of substrates. BCRP is known to play a key role as a xenobiotic transporter…

Veklury™ by Gilead Sciences, Inc., containing antiviral drug, remdesivir (REM) has received
emergency authorization in the USA and in Europe for COVID-19 therapy. Here, for the first …

The pepper alkaloid piperine is a nontoxic, natural dietary compound with a broad range of
physiological activity. The present work is the first demonstration of its interaction with a …