Endothelial cells (ECs) are more than inert blood vessel lining material. Instead, they are
active players in the formation of new blood vessels (angiogenesis) both in health and (life …

By means of virtual screening of small molecules databases it is possible to identify new
potential inhibitors against a target of interest. Molecular docking is a computer simulation …

Ligand-docking-based methods are starting to play a critical role in lead discovery and
optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond …

A library of 53 benzimidazole derivatives, with substituents at positions 1, 2 and 5, were
synthesized and screened against a series of reference strains of bacteria and fungi of …

In today's research environment, a wealth of experimental/theoretical structural data is
available and the number of therapeutically relevant macromolecular structures is growing …

Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new
drugs and reduce costs by identifying molecules with high probabilities of binding to a target …

A model binding site was used to investigate charge–charge interactions in molecular
docking. This simple site, a small (180Å3) engineered cavity in cyctochrome c peroxidase …

Diacetyl vapor is associated with bronchiolar injury in man but primarily large airway injury
in the rat. The goal of this study was to develop a physiologically based pharmacokinetic …

Fragment-based strategy in drug design involves the initial discovery of low-molecular mass
molecules. Owing to their small-size, fragments are molecular tools to probe specific sub …

Exposure to diacetyl and related α-diketones causes respiratory-tract damage in humans
and experimental animals. Chemical toxicity is often associated with covalent modification of …