Molecular docking is a computational chemistry method which has become essential for the
rational drug design process. In this context, it has had great impact as a successful tool for …

Most snake venom toxins are proteins, and participate to envenomation through a diverse
array of bioactivities, such as bleeding, inflammation, and pain, cytotoxic, cardiotoxic or …

Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1
(such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as …

The activity of extracellular protein kinase A (PKA) is known to be a biomarker for cancer.
However, conventional PKA assays based on colorimetric, radioactive, and fluorometric …

Hyperlipidemia is a risk factor for the development of fatty liver and cardiovascular diseases
such as atherosclerosis and coronary heart disease, and hence, cholesterol-lowering drugs …

Calcium–calmodulin-dependent protein kinase IV (CAMK4) plays significant role in the
regulation of calcium-dependent gene expression, and thus, it is involved in varieties of …

Due to the synergic relationship between medical chemistry, bioinformatics and molecular
simulation, the development of new accurate computational tools for small molecules drug …

We review computational models and software tools in current use for the study of protein–
peptide interactions. Peptides and peptide derivatives are growing in interest as therapeutic …

We perform computer simulations supported by experiments to investigate the oxidation of
an important signaling protein, that is, human epidermal growth factor (hEGF), caused by …

In the last decades, human protein kinases (PKs) have been relevant as targets in the
development of novel therapies against many diseases, but the study of Mycobacterium …