Entropy drives the insertion of ibuprofen into model membranes
Literature Information
Natalia Rojas-Valencia, Marcela Manrique-Moreno, C. Z. Hadad, Albeiro Restrepo
Understanding the migration of exogenous molecules to the interior of cell membranes is of pivotal importance to the design of new drugs and to the improvement of the capabilities of existing ones. This research dissects, from a molecular perspective, using classical molecular dynamics, the thermodynamic factors driving the insertion of ibuprofen into a model phosphatidylcholine membrane in an aqueous environment. We suggest an analysis of the insertion path that focuses on the net resulting force acting on the tertiary drug/water/membrane system; this allows us to understand the opposition that ibuprofen has to overcome as it inserts into the membrane. We provide conclusive evidence that entropy changes, arising from an increase of the number of possible microstates due to structural reorganization of the tertiary system, are the main factor driving this process. Our results allow us to unambiguously rationalize long standing conflicting experimental reports not understood up to now.
Related Literature
Interactions of 1-butyl-3-methylimidazolium carboxylate ionic liquids with glucose in water: a study of volumetric properties, viscosity, conductivity and NMR
Kelei Zhuo, Yujuan Chen, Jing Chen, Guangyue Bai, Jianji Wang
DOI: 10.1039/C1CP20948E
Effects of cross-links, pressure and temperature on the thermal properties and glass transition behaviour of polybutadiene
Bounphanh Tonpheng, Junchun Yu, Ove Andersson
DOI: 10.1039/C1CP20785G
Spin seebeck coefficient of a molecular spin pump
Jonas Fransson, Michael Galperin
DOI: 10.1039/C1CP20720B
Platinum-nanogaps for single-molecule electronics: room-temperature stability
Ferry Prins, Ahson J. Shaikh, Jan H. van Esch, Rienk Eelkema, Herre S. J. van der Zant
DOI: 10.1039/C1CP20555B
Bias-stress effects in organic field-effect transistors based on self-assembled monolayer nanodielectrics
Florian Colléaux, James M. Ball, Paul H. Wöbkenberg, Peter J. Hotchkiss, Seth R. Marder, Thomas D. Anthopoulos
DOI: 10.1039/C1CP20769E
A study of the ethene-ozone reaction with photoelectron spectroscopy: measurement of product branching ratios and atmospheric implications
Grant Copeland, Mariana V. Ghosh, Dudley E. Shallcross, Carl J. Percival, John M. Dyke
DOI: 10.1039/C0CP03004J
Theoretical study of the electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part II. Dynamics consequences‡
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
DOI: 10.1039/C1CP21084J
A layered structure at the surface of P3HT/PCBM blends
Natalya Schmerl, Gunther Andersson
DOI: 10.1039/C1CP20734B
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














