Simulating the Skin Permeation Process of Ionizable Molecules.
J Chem Inf Model
; 64(13): 5295-5302, 2024 Jul 08.
Article
en En
| MEDLINE
| ID: mdl-38917349
ABSTRACT
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 close to their pKa. It can also be observed that even if these dynamic protonation simulations are informative, in the cases studied herein they are not necessary for the calculation of permeability coefficients. It is sufficient to base the calculations only on the neutral form, as is commonly done.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Permeabilidad
/
Absorción Cutánea
/
Simulación de Dinámica Molecular
Límite:
Humans
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Suecia