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Establishing a General Atomistic Model for the Stratum Corneum Lipid Matrix Based on Experimental Data for Skin Permeation Studies.
Int J Mol Sci
January 2025
Department of Biochemical Engineering and Biotechnology, Indian Institute of Technology (IIT) Delhi, New Delhi 110016, India.
Understanding the permeation of drugs through the intercellular lipid matrix of the stratum corneum layer of skin is crucial for effective transdermal delivery. Molecular dynamics simulations can provide molecular insights into the permeation process. In this study, we developed a new atomistic model representing the multilamellar arrangement of lipids in the stratum corneum intercellular space for permeation studies.
View Article and Find Full Text PDFBilayer nanographene reveals halide permeation through a benzene hole.
Nature
January 2025
Institut für Organische Chemie, Universität Würzburg, Würzburg, Germany.
Graphene is a single-layered sp-hybridized carbon allotrope, which is impermeable to all atomic entities other than hydrogen. The introduction of defects allows selective gas permeation; efforts have been made to control the size of these defects for higher selectivity. Permeation of entities other than gases, such as ions, is of fundamental scientific interest because of its potential application in desalination, detection and purification.
View Article and Find Full Text PDFGlutathione-Driven Disassembly of Planar Organic Phototherapeutic Agents to Enhance Photodynamic-Photothermal Therapy Performance for Nasopharyngeal Carcinoma.
Small
January 2025
The Department of Medical Imaging, The Affiliated Guangdong Second Provincial General Hospital of Jinan University, Xingangzhong Road 466, Guangzhou, 518037, P. R. China.
The self-assembly of hydrophobic organic phototherapeutic agents (OPTAs) with expansive planar structures into nanoparticles (NPs) represents a pivotal strategy to bolster their biocompatibility. However, the tight molecular packing within these NPs significantly influences the generation of reactive oxygen species (ROS) and the photothermal conversion efficiency (PCE), posing a substantial hurdle to elevating the efficacy of photodynamic therapy (PDT) and photothermal therapy (PTT) for such NPs. In this article, three OPTAs by donor engineering are synthesized.
View Article and Find Full Text PDFArtificial intelligence-driven rational design of ionizable lipids for mRNA delivery.
Nat Commun
December 2024
State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau, China.
Lipid nanoparticles (LNPs) have proven effective in mRNA delivery, as evidenced by COVID-19 vaccines. Its key ingredient, ionizable lipids, is traditionally optimized by inefficient and costly experimental screening. This study leverages artificial intelligence (AI) and virtual screening to facilitate the rational design of ionizable lipids by predicting two key properties of LNPs, apparent pKa and mRNA delivery efficiency.
View Article and Find Full Text PDFNew class of thio/semicarbazide-based benzyloxy derivatives as selective class of monoamine oxidase-B inhibitors.
Sci Rep
December 2024
Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, 682041, India.
Sixteen thio/semicarbazide-based benzyloxy derivatives (BT1-BT16) were synthesized and evaluated for their inhibitory activities against monoamine oxidases (MAOs). Most compounds showed better inhibitory activity against MAO-B than against MAO-A. BT1, BT3, and BT5 showed the greatest inhibitory activity with an identical IC value of 0.
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