Scientists at the Russian Academy of Sciences’ Institute of Cytology have developed a model that improves the accuracy of predicting how potential drug compounds interact with patient cell membranes. The experiments were carried out on flavonoids — natural pigments that give colour to vegetables and fruits and also act as antioxidants.
The researchers used three flavonoid compounds in their study — baicalein, chrysin and luteolin. They were chosen as model substances because scientists have been studying the beneficial properties of these specific compounds for many years.
“Modelling helps us understand how molecules alter membrane stiffness or electrostatics, which may underlie their antioxidant or anti-tumour effects,” said Anna Malykhina, a researcher at the Institute’s Laboratory of Membrane and Ion Channel Modelling. “The approach we have chosen improves the accuracy of computer simulations and allows ineffective or toxic compounds to be screened out at an early stage of research, reducing the number of costly laboratory tests.”
Malykhina explained that the researchers compared the simulation results with real laboratory experiments. Using differential scanning microcalorimetry, they measured the effect of flavonoids on phase transitions of cell membrane lipids and their packing. “Comparing the simulation results from our framework with laboratory experiments on real compounds showed a high degree of reliability for the computer simulation,” she added.
