Category Archives: Scientific News
Introducing MOLE 2.0
A collaborative paper by authors of the doc. Otyepka's (RCPTM) and prof. Koca's (Masaryk University) research teams was accepted for publication in the prestigious journal Nucleic Acids Research (IF2010 = 7.836). This paper deals with software Mole 2.0. This software is an universal toolkit for rapid and fully automated location and characterization of channels, tunnels and pores in (bio)macromolecular structures. More informations on Mole 2.0 homepage.
Cover Art of Journal of Chemical Theory and Computation
A recent paper written by RCPTM sicentists has been chosen as a Cover Art of Journal of Chemical Theory and Computation (IF2010 = 5,138). Atomistic molecular dynamics (MD) simulations of drug-like molecules embedded in lipid bilayers are of considerable interest as models for drug penetration and positioning in biological membranes. Here we analyze partitioning of coumarin in dioleoylphosphatidylcholine (DOPC) bilayer, based on both multiple, unbiased 3 μs MD simulations (total length) and free energy profiles along the bilayer normal calculated by biased MD simulations (7 μs in total). Based on the MD simulations, we recommend a suitable protocol to gain convergent free energy profiles.
National patent: Copper complexes with the 2-phenyl-3-hydroxyquinolin-4(1H)-one derivatives
The scientists from Palacký University in Olomouc have achieved further significant advancement in the research of novel highly effective potential anticancer drugs. In the national patent entitled “Copper complexes with the 2-phenyl-3-hydroxyquinolin-4(1H)-one derivatives, method of their preparation and use of these complexes as drugs in antitumour therapy” (CZ 303009 B6), which arose from the collaboration of the researchers from the Regional Centre of Advanced Technologies and Materials (RCPTM), Department of Inorganic Chemistry and Department of Cell Biology and Genetics, Faculty of Science, Palacký University, namely prof. Zdeněk Trávníček, Dr. Roman Buchtík, prof. Zdeněk Dvořák and Dr. Ján Vančo, the method of preparation of new compounds as well as their potential use as anticancer drugs is legally protected. The significant antitumour activity of the patented compounds was proved on a series of eight human cancer cell lines. These results of anticancer activity on cell models are so promising that the compounds will be further intensively studied on animal models and the mechanisms of their action will be studied on the molecular level. The studied compounds, thanks to their broad-spectrum cancerostatic action, have a potential to become an alternative to the commonly used platinum-based cytostatic drugs in the future.