NDLI: Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study

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Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study

Content Provider	Springer Nature Link
Author	Ribeiro, Rui P. Coimbra, João T. S. Ramos, Maria J. Fernandes, Pedro A.
Copyright Year	2017
Abstract	One of the major goals to improve drug discovery is to understand the molecular properties that influence oral bioavailability. Molecular dynamics-based methods have been used to understand passive diffusion with atomic detail and to predict diffusivities and permeabilities. In this paper, we explore the structural and dynamic behavior of piracetam, a nootropic drug, using umbrella sampling, as it crosses a 1,2-dioleoyl-sn-glycero-3-phosphocholine bilayer model. This is accompanied with a potential of mean force profile, showing the partition equilibrium within the bilayer. We discuss important molecular properties and their influence to the permeation of this important drug. Piracetam changes its solution-dominant conformation, modifying its polar surface area and forming an internal hydrogen bond, to facilitate penetration into the hydrophobic core. Rotation and orientation patterns, as piracetam diffuses across the membrane, were also analyzed, and we found out that in bulk water and at the membrane center piracetam shows no specific orientation as it rotates quickly and freely, whereas near the phospholipids’ polar head groups its polar atoms are much more oriented and the rotation is slowed down by more than one order of magnitude. Altogether, the study provides a very detailed view of the events mediating the permeation of this small and very polar drug.
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	1432881X
Journal	Theoretical Chemistry Accounts
Volume Number	136
Issue Number	4
e-ISSN	14322234
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-03-13
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Umbrella sampling DOPC Potential of mean force Permeability Internal hydrogen bond Theoretical and Computational Chemistry Inorganic Chemistry Organic Chemistry Physical Chemistry Atomic/Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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