Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Intermolecular Voids in Lipid Bilayers in the Presence of Glycyrrhizic Acid. / Shelepova, Ekaterina A.; Kim, Alexandra V.; Voloshin, Vladimir P. и др.
в: Journal of Physical Chemistry B, Том 122, № 43, 01.11.2018, стр. 9938-9946.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Intermolecular Voids in Lipid Bilayers in the Presence of Glycyrrhizic Acid
AU - Shelepova, Ekaterina A.
AU - Kim, Alexandra V.
AU - Voloshin, Vladimir P.
AU - Medvedev, Nikolai N.
PY - 2018/11/1
Y1 - 2018/11/1
N2 - It is known that glycyrrhizic acid (GA) promotes the enhancement of the activity of several medicines. This is attributed to the fact that GA increases the membrane permeability of small drug molecules. There is an opinion that GA facilitates the formation of additional large voids in the membrane, which enhance the passive diffusion of molecules across the membrane. In this work, we investigate how GA influences the intermolecular voids using the molecular dynamics simulation. We calculate the interstitial spheres (empty spheres inscribed between molecules) in model DPPC and DOPC bilayers, both pure and with the addition of cholesterol. It was observed that the addition of GA does not lead to the formation of new large interstitial spheres; i.e., new large voids do not appear. The distribution of empty volume inside the bilayers is also studied. We calculated the profiles of the empty volume fraction both from the middle plane of the bilayer and from its outer surface (from the lipid-water interface). This analysis has shown that the addition of GA does not cause the increase of the empty volume in the bilayer; moreover, there is a slight decrease in the bilayers with cholesterol. Thus, we have not found a confirmation of the simplest hypothesis that individual GA molecules induce pores in the membrane.
AB - It is known that glycyrrhizic acid (GA) promotes the enhancement of the activity of several medicines. This is attributed to the fact that GA increases the membrane permeability of small drug molecules. There is an opinion that GA facilitates the formation of additional large voids in the membrane, which enhance the passive diffusion of molecules across the membrane. In this work, we investigate how GA influences the intermolecular voids using the molecular dynamics simulation. We calculate the interstitial spheres (empty spheres inscribed between molecules) in model DPPC and DOPC bilayers, both pure and with the addition of cholesterol. It was observed that the addition of GA does not lead to the formation of new large interstitial spheres; i.e., new large voids do not appear. The distribution of empty volume inside the bilayers is also studied. We calculated the profiles of the empty volume fraction both from the middle plane of the bilayer and from its outer surface (from the lipid-water interface). This analysis has shown that the addition of GA does not cause the increase of the empty volume in the bilayer; moreover, there is a slight decrease in the bilayers with cholesterol. Thus, we have not found a confirmation of the simplest hypothesis that individual GA molecules induce pores in the membrane.
KW - MOLECULAR-DYNAMICS SIMULATIONS
KW - TRITERPENOID SAPONINS
KW - PHOSPHOLIPID-MEMBRANES
KW - CELL-MEMBRANES
KW - PERMEABILITY
KW - CHOLESTEROL
KW - SYSTEMS
KW - DISTRIBUTIONS
KW - COMPLEXES
KW - ALGORITHM
UR - http://www.scopus.com/inward/record.url?scp=85055144480&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.8b07989
DO - 10.1021/acs.jpcb.8b07989
M3 - Article
C2 - 30299964
AN - SCOPUS:85055144480
VL - 122
SP - 9938
EP - 9946
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 43
ER -
ID: 17247466