Computational approaches that'dock'small molecules into the structures of macromolecular
targets and'score'their potential complementarity to binding sites are widely used in hit …

Cytochromes P450 (CYPs) constitute the most important family of biotransformation
enzymes involved in drug metabolism, playing an important role in the disposition of drugs …

Despite the ubiquity of organophosphate flame retardants (OPFRs) metabolites in the biota,
the endocrine disrupting potency has not been well examined. Herein, we chose three …

Motivation: Virtual screening of molecular compound libraries is a potentially powerful and
inexpensive method for the discovery of novel lead compounds for drug development. The …

Binding free energy (Δ G bind) computation can play an important role in prioritizing
compounds to be evaluated experimentally on their affinity for target proteins, yet fast and …

The sales volume of products containing isoflavone has increased since the publication of
the Women's Health Initiative. The many apparently contradictory results published on the …

We report here the synthesis and the strong and unexpected antiproliferative effect of the
organometallic diphenolic compound 1, 1-bis (4 '-hydroxyphenyl)-2-ferrocenyl-but-1-ene (4) …

Xenoestrogens can mimic or antagonize the activity of physiological estrogens, and the
suggested mechanism of xenoestrogen action involves binding to estrogen receptors (ERs) …

Background: Endocrine-disrupting chemicals (EDCs) influence the activity of estrogen
receptors (ERs) and alter the function of the endocrine system. However, the diversity of …

To date, more than 263 million people have been infected with SARS-CoV-2 during the
COVID-19 pandemic. In many countries, the global spread occurred in multiple pandemic …