Δημοσιεύσεις

Project Acronym: Multiclc
Title: Multiscale Simulations of Crystalline and Liquid-Crystalline Systems
Affiliation: national technical university of athens
Pi: Theodorou Dorou,
Research Field: chemical sciences and materials

Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes
by Αdamantia S. Liossi, Dimitrios Ntountaniotis, Tahsin F. Kellici, Maria V. Chatziathanasiadou, Grigorios Megariotis, Maria Mania, Johanna Becker-Baldus, Manfred Kriechbaum, Andraž Krajnc, Eirini Christodoulou, Clemens Glaubitz, Michael Rappolt, Heinz Amenitsch, Gregor Mali, Doros N. Theodorou, Georgia Valsami, Marinos Pitsikalis, Hermis Iatrou, Andreas G. Tzakos and Thomas Mavromoustakos
Abstract:
Abstract The interactions of irbesartan (IRB) and irbesartan–2-hydroxypropyl-β-cyclodextrin (HP-β-CD) complex with dipalmitoyl phosphatidylcholine (DPPC) bilayers have been explored utilizing an array of biophysical techniques ranging from differential scanning calorimetry (DSC), small angle X-ray scattering (SAXS), \ESI\ mass spectrometry (ESI-MS) and solid state nuclear magnetic resonance (ssNMR). Molecular dynamics (MD) calculations have been also conducted to complement the experimental results. Irbesartan was found to be embedded in the lipid membrane core and to affect the phase transition properties of the \DPPC\ bilayers. \SAXS\ studies revealed that irbesartan alone does not display perfect solvation since some coexisting irbesartan crystallites are present. In its complexed form \IRB\ gets fully solvated in the membranes showing that encapsulation of \IRB\ in HP-β-CD may have beneficial effects in the \ADME\ properties of this drug. \MD\ experiments revealed the topological and orientational integration of irbesartan into the phospholipid bilayer being placed at about 1 nm from the membrane centre.
Reference:
Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes (Αdamantia S. Liossi, Dimitrios Ntountaniotis, Tahsin F. Kellici, Maria V. Chatziathanasiadou, Grigorios Megariotis, Maria Mania, Johanna Becker-Baldus, Manfred Kriechbaum, Andraž Krajnc, Eirini Christodoulou, Clemens Glaubitz, Michael Rappolt, Heinz Amenitsch, Gregor Mali, Doros N. Theodorou, Georgia Valsami, Marinos Pitsikalis, Hermis Iatrou, Andreas G. Tzakos and Thomas Mavromoustakos), In Biochimica et Biophysica Acta (BBA) - Biomembranes, volume 1859, 2017.
Bibtex Entry:
@article{Liossi20171089,
 title = {Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes },
 journal = {Biochimica et Biophysica Acta (BBA) - Biomembranes },
 volume = {1859},
 number = {6},
 pages = {1089 - 1098},
 year = {2017},
 bibyear = {2017},
 note = {},
 issn = {0005-2736},
 doi = {https://doi.org/10.1016/j.bbamem.2017.03.003},
 url = {http://www.sciencedirect.com/science/article/pii/S0005273617300779},
 author = {Αdamantia S. Liossi and Dimitrios Ntountaniotis and Tahsin F. Kellici and Maria V. Chatziathanasiadou and Grigorios Megariotis and Maria Mania and Johanna Becker-Baldus and Manfred Kriechbaum and Andraž Krajnc and Eirini Christodoulou and Clemens Glaubitz and Michael Rappolt and Heinz Amenitsch and Gregor Mali and Doros N. Theodorou and Georgia Valsami and Marinos Pitsikalis and Hermis Iatrou and Andreas G. Tzakos and Thomas Mavromoustakos},
 abstract = {Abstract The interactions of irbesartan (IRB) and irbesartan–2-hydroxypropyl-β-cyclodextrin (HP-β-CD) complex with dipalmitoyl phosphatidylcholine (DPPC) bilayers have been explored utilizing an array of biophysical techniques ranging from differential scanning calorimetry (DSC), small angle X-ray scattering (SAXS), \{ESI\} mass spectrometry (ESI-MS) and solid state nuclear magnetic resonance (ssNMR). Molecular dynamics (MD) calculations have been also conducted to complement the experimental results. Irbesartan was found to be embedded in the lipid membrane core and to affect the phase transition properties of the \{DPPC\} bilayers. \{SAXS\} studies revealed that irbesartan alone does not display perfect solvation since some coexisting irbesartan crystallites are present. In its complexed form \{IRB\} gets fully solvated in the membranes showing that encapsulation of \{IRB\} in HP-β-CD may have beneficial effects in the \{ADME\} properties of this drug. \{MD\} experiments revealed the topological and orientational integration of irbesartan into the phospholipid bilayer being placed at about 1 nm from the membrane centre. },
}