ArticleScientific reports2019
Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 56 papers.
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Who cites it
56 citing papers in PubMed, 131 citations in OpenAlex.
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- Experimental and molecular dynamics investigation of ZnO nanoparticle size effects on sunscreen performance and skin-lipid interactions.Journal of molecular modeling · 2026Article
- An Assessment of In Vitro Permeation Testing Finite Dose Methodology.AAPS PharmSciTech · 2026Article
- A comprehensive review of thermal ablation technologies for transdermal drug delivery: mechanisms, commercial products, and future smart systems.Drug delivery and translational research · 2026Review
- Skin Barrier-Informed Topical and Transdermal Drug Delivery: Excipient-Driven Strategies, Vehicle Transformation, and Translational Challenges.Pharmaceutics · 2026Review
- Skin Barrier Modulation by Oleyl-Based Co-Formulants: Mechanistic Insights from Molecular Simulations.ACS omega · 2026Article
- Vitamin D receptor signaling in inflammatory senescence-associated skin aging: Mechanisms and therapeutic potentials.Journal of cell communication and signaling · 2026Article
- Investigating the Potential of High Permeation Vesicle-Based Methotrexate Gel for Localized Therapy in Rheumatoid Arthritis.Pharmaceutical research · 2026Article
- The role of vitamin D receptor signaling in hair follicle health and alopecia: Current understanding and therapeutic implications.Journal of cell communication and signaling · 2026Review
- Comparative human and porcine skin permeation profiles of novel metformin lotion formulations.Scientific reports · 2025Article
- Moisturising Gloves as a Solution for Occupational Skin Health: Advances and Challenges.Contact dermatitis · 2025Review
- Skin penetration enhancers: Mechanistic understanding and their selection for formulation and design.Drug delivery and translational research · 2025Review
- Effect of Application of Ultrafine Water Droplets on Water Content in the Stratum Corneum Layer in Excised Human Skin and on Barrier Function in a Three-Dimensional Cultured Human Skin Model.Skin research and technology : official journal of International Society for Bioengineering and the Skin (ISBS) [and] International Society for Digital Imaging of Skin (ISDIS) [and] International Society for Skin Imaging (ISSI) · 2025Article
- (Re)evolution in nanoparticles-loaded microneedle delivery systems: are we getting closer to a clinical translation?Nanomedicine (London, England) · 2025Review
- Enhancing Transcutaneous Drug Delivery: Advanced Perspectives on Skin Models.JID innovations : skin science from molecules to population health · 2025Review
- Liposomal Nanocarriers to Enhance Skin Delivery of Chemotherapeutics in Cancer Therapy.Bioengineering (Basel, Switzerland) · 2025Review
- Establishing a General Atomistic Model for the Stratum Corneum Lipid Matrix Based on Experimental Data for Skin Permeation Studies.International journal of molecular sciences · 2025Article
- Formulation development and evaluation, in silico PBPK modeling and in vivo pharmacodynamic studies of clozapine matrix type transdermal patches.Scientific reports · 2025Article
- Hydrogels and nanogels: effectiveness in dermal applications.Beilstein journal of nanotechnology · 2025Review
- Bridging silicon and carbon worlds with digital twins and on-chip systems in drug discovery.NPJ systems biology and applications · 2024Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Breaching of the skin barrier is essential for delivering active pharmaceutical ingredients (APIs) for pharmaceutical, dermatological and aesthetic applications. Chemical permeation enhancers (CPEs) are molecules that interact with the constituents of skin's outermost and rate limiting layer stratum corneum (SC), and increase its permeability. Designing and testing of new CPEs is a resource intensive task, thus limiting the rate of discovery of new CPEs. In-silico screening of CPEs in a rigorous skin model could speed up the design of CPEs. In this study, we performed coarse grained (CG) molecule dynamics (MD) simulations of a multilayer skin lipid matrix in the presence of CPEs. The CPEs are chosen from different chemical functionalities including fatty acids, esters, and alcohols. A multi-layer in-silico skin model was developed. The CG parameters of permeation enhancers were also developed. Interactions of CPEs with SC lipids was studied in silico at three different CPE concentrations namely, 1% w/v, 3% w/v and 5% w/v. The partitioning and diffusion coefficients of CPEs in the SC lipids were found to be highly size- and structure-dependent and these dependencies are explained in terms of structural properties such as radial distribution function, area per lipid and order parameter. Finally, experimentally reported effects of CPEs on skin from the literature are compared with the simulation results. The trends obtained using simulations are in good agreement with the experimental measurements. The studies presented here validate the utility of in-silico models for designing, screening and testing of novel and effective CPEs.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.