The Molecular Bases of the Interaction between a Saponin from the Roots of Gypsophila paniculata L. and Model Lipid Membranes

Abstract

In view of the possible medical applications of saponins, the molecular structure of a GOTCAB saponin from the roots of Gypsophila paniculata L. was determined by NMR. The biological activity of saponins may depend on the interaction with cell membranes. To obtain more insight in the mechanism of membrane-related saponin function, an experimental and theoretical study was conducted. Ternary lipid systems composed of sphingomyelin, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and cholesterol were used as models of mammalian cell membranes. The membrane–saponin interaction was studied experimentally by monitoring surface pressure in the monomolecular films formed at the air–aqueous subphase interface. The behavior of GOTCAB saponin in a water box and model monolayer systems was characterized by molecular dynamics simulations. The results obtained showed that, in the systems used, cholesterol had a decisive effect on the interaction between GOTCAB and phosphocholine or sphingomyelin as well as on its location within the lipid film.

Design, Synthesis and Biological Evaluation of Novel Gypsogenin Derivatives as Potential Anticancer and Antimicrobial Agents

“…[1][2][3] Especially, saponins are important bioactive compounds, mainly obtained from the roots of Gypsophila species. [4][5][6][7] The triterpenoid saponins from Gypsophila plant species were reported to have remarkable biological activities, including anticarcinogenic, [8,9] anti-inflammatory, [10] antitumor, [11][12][13] antiproliferative, [14] antioxidant activities. [15,16] Therefore, the roots that contain rich saponins of the Gypsophila species can be considered as a valuable source.…”

Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations

“…They give insight into atomistic/molecular details which are unavailable to direct experimental measurements. In some of our previous works, we have demonstrated that MD simulations can be helpful in studying drug-membrane interactions [41,42]. They were also successfully used in studies of the interactions between NRTIs and reverse transcriptase [43][44][45][46][47].…”