Discovery of promising FtsZ inhibitors by E-pharmacophore, 3D-QSAR, molecular docking study, and molecular dynamics simulation.

Asbtract Filamentous temperature-sensitive protein Z (FtsZ), playing a key role in bacterial cell division, is regarded as a promising target for the design of antimicrobial agent. This study is looking for potential high-efficiency FtsZ inhibitors. Ligand-based pharmacophore and E-pharmacophore, virtual screening and molecular docking were used to detect promising FtsZ inhibitors, and molecular dynamics simulation was used to study the stability of protein-ligand complexes in this paper.

Discover potential inhibitors for PFKFB3 using 3D-QSAR, virtual screening, molecular docking and molecular dynamics simulation.

The 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase-3 (PFKFB3) is a master regulator of glycolysis in cancer cells by synthesizing fructose-2,6-bisphosphate (F-2,6-BP), a potent allosteric activator of phosphofructokinase-1 (PFK-1), which is a rate-limiting enzyme of glycolysis. PFKFB3 is an attractive target for cancer treatment. It is valuable to discover promising inhibitors by using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking and molecular dynamics simulation.

Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors.

Wee1-like protein kinase (Wee1) is a tyrosine kinase that regulates the G checkpoint and prevents entry into mitosis in response to DNA damage. Based on a series of signaling pathways initiated by Wee1, Wee1 has been recognized as a potential target for cancer therapy. To discover potent Wee1 inhibitors with novel scaffolds, ligand-based pharmacophore model has been built based on 101 known Wee1 inhibitors.

Effects of Helicobacter pylori infection on MUC5AC protein expression in gastric cancer.

Aim: To investigate the effects of the expression of the MUC5AC protein in gastric cancer depending on the Helicobacter pylori (Hp) infection status.

Materials & Methods: The MUC5AC protein and mRNA were detected using western blot and real-time PCR protocols in gastric cancer tissue and stratified for Hp infection. Gastric mucus membranes near the cancer site serve as the control group.