Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …

Human CYP1A2 is one of the major CYPs in human liver and metabolizes a number of
clinical drugs (eg, clozapine, tacrine, tizanidine, and theophylline; n> 110), a number of …

Recently, the biotransformation of sulfamethoxazole (SMX) by microalgae has attracted
increasing interest. In particular, cytochrome P450 (CYP450) has been suggested to be the …

A broad variety of medicinal chemistry approaches can be used for the identification of hits,
generation of leads, as well as to accelerate the development of high quality drug …

Although water molecules are small and only consist of two different atom types, they play
various roles in cellular systems. This review discusses their influence on the binding …

Human cytochrome P450 1A2 (CYP1A2) is one of the major CYPs in the liver (&sim13%)
and metabolizes about 20% of clinically used drugs. CYP1A2 is a 515-residue protein with a …

Cytochrome P450 enzymes (CYPs) form one of the most important enzyme families involved
in the metabolism of xenobiotics. CYPs comprise many isoforms, which catalyze a wide …

The adverse effects to humans and environment of only few chemicals are well known.
Absorption, distribution, metabolism, and excretion (ADME) are the steps of pharmaco …

Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major
challenge in the lead optimization stage in drug development. In general, docking and …

Triazole fungicides with one or two chiral centers are widely used worldwide. The liver
microsomes plays a major role in the metabolism and systemic elimination of chiral …