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

The Surflex flexible molecular docking method has been generalized and extended in two
primary areas related to the search component of docking. First, incorporation of a small …

The development of a new therapeutic drug is a complex, lengthy and expensive process.
On average, only one out of 10,000-30,000 originally synthesized compounds will clear all …

We have identified oleuropein (Ole) and hydroxytyrosol (HT) as a unique class of HIV-1
inhibitors from olive leaf extracts effective against viral fusion and integration. We used …

Cyproterone acetate (CPA) is a steroidal antiandrogen used clinically in the treatment of
prostate cancer. Compared with steroidal agonists for the androgen receptor (AR)(eg …

A series of new pyrrole derivatives have been synthesized and evaluated for their
monoamine oxidase (MAO) A and B inhibitory activity and selectivity. N-Methyl, N-(benzyl) …

L-type Ca2+ channels (LCC) are membrane heteromultimeric proteins that allow the
selective entrance of Ca2+ ions into excitable cells upon membrane depolarization. Despite …

Enoyl acyl carrier protein (ACP) reductase, one of the enzymes of the type II fatty acid
biosynthesis pathway, has been established as a promising target for the development of …

The screening of the inhibition capabilities of dye-like small molecules from a focused library
against both human PRMT1 and Aspergillus nidulans RmtA is reported as well as molecular …

ATP‐sensitive potassium (KATP) channels couple cell metabolism to electrical activity by
regulating K+ fluxes across the plasma membrane. Channel closure is facilitated by ATP …