Simulating the Skin Permeation Process of Ionizable Molecules.
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ABSTRACT:
SUBMITTER: Lundborg M
PROVIDER: S-EPMC11234375 | biostudies-literature | 2024 Jul
REPOSITORIES: biostudies-literature
Publications
Simulating the Skin Permeation Process of Ionizable Molecules.
Lundborg Magnus M Wennberg Christian C Lindahl Erik E Norlén Lars L
Journal of chemical information and modeling 20240625 13
It is commonly assumed that ionizable molecules, such as drugs, permeate through the skin barrier in their neutral form. By using molecular dynamics simulations of the charged and neutral states separately, we can study the dynamic protonation behavior during the permeation process. We have studied three weak acids and three weak bases and conclude that the acids are ionized to a larger extent than the bases, when passing through the headgroup region of the lipid barrier structure, at pH values ...[more]
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