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We provide a molecular-level description of the thermodynamics and mechanistic aspects of drug permeation through the cell membrane. As a case study, we considered the antimalaria FDA approved drug chloroquine. Molecular dynamics simulations of the molecule (in its neutral and protonated form) were performed in the presence of different lipid bilayers, with the aim of uncovering key aspects of the permeation process, a fundamental step for the drug's action. Free energy values obtained by well-tempered metadynamics simulations suggest that the neutral form is the only permeating protomer, consistent with experimental data. H-bond interactions of the drug with water molecules and membrane headgroups play a crucial role for permeation. The presence of the transmembrane potential, investigated here for the first time in a drug permeation study, does not qualitatively affect these conclusions.
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http://dx.doi.org/10.1021/acs.jcim.3c01363 | DOI Listing |
J Microencapsul
December 2024
Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
The aim of study was to prepared and evaluated rutin-loaded solid-lipid-nanoparticles (Ru-SLNs) gel for treatment of melanoma cells. SLNs were prepared by ultrasonication method through optimisation and evaluated their mean-diameter, PDI, zeta-potential, morphology, entrapment-efficiency, drug-loading, interaction by FTIR, in vitro skin permeation, stability, antioxidant/MTT assay and fluorescence microscopic. Further developed Ru-SLNs was incorporated into gel and characterised their physicochemical properties, drug contents, in vitro diffusion, ex vivo permeation and retention studies in human cadaver skin.
View Article and Find Full Text PDFBioorg Chem
December 2024
Department of Pharmaceutics, College of Pharmacy, King Khalid University, Abha 62529, Saudi Arabia.
Red grapes contain resveratrol (Resv), a polyphenol with anti-inflammatory, anti-diabetic, and anticancer properties. In this study, in silico molecular docking was used to assess the binding affinity of Resv to target proteins. Resv was encapsulated in PEGylated liposomes (LNPs) using Phospholipon 90G, cholesterol, and DSPE-mPEG.
View Article and Find Full Text PDFBiomater Sci
December 2024
National Engineering Research Center for Nanomedicine, College of Life Science and Technology, Huazhong University of Science and Technology, 430074 Wuhan, P. R. China.
Oral protein drugs' delivery faces challenges due to multiple absorption barriers for macromolecules. Co-administration with permeation enhancers and encapsulation in nano-carriers are two promising strategies to enhance their oral absorption. Herein, the poly(lactic--glycolic acid) nanoparticles (PLGA NPs) are decorated with polyethylene glycol (PEG) and a traditional Chinese medicine-derived permeation enhancer borneol (BO) for oral insulin delivery.
View Article and Find Full Text PDFFront Vet Sci
December 2024
Department of Radiobiology, Military Faculty of Medicine, University of Defence, Hradec Kralove, Czechia.
The past 30 years have brought undeniable progress in medicine, biology, physics, and research. Knowledge of the nature of the human body, diseases, and disorders has been constantly improving, and the same is true regarding their treatment and diagnosis. One of the greatest advances in recent years has been the introduction of nanoparticles (NPs) into medicine.
View Article and Find Full Text PDFMaintaining a balance of inorganic phosphate (Pi) is vital for cellular functionality due to Pi's essential role in numerous biological processes. Proper phosphate levels are managed through Pi import and export, facilitated by specific Pi transport proteins. Although the mechanisms of Pi import have been extensively studied, the processes governing Pi export remain less understood.
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