Density functional theory methods have been applied to understand binding of (s)-propranolol, a template, to a methacrylic acid molecule acting as a functional monomer using basic 1:1 model. The model has been expanded to study the effect of various pH by adding hydronium and hydroxide ions solvated by water molecules to the template-monomer system, to mimic acidic and basic environments, respectively. This could be considered a model study towards a potential use of molecular imprinting method for the design of a transdermal patch for a topical and direct delivery of (s)-propranolol to hemangiomas. In addition, this study provides detailed binding site analysis of the template and functional monomer verified by the theoretical IR spectra analysis, as well as solvent and pH effects on template-monomer binding energy.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-021-04765-6 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Laser Flash Photolysis of Carbazole in Solution: Cation Radical as a Source of Carbazolyl Radical.
J Phys Chem B
January 2025
Faculty of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznanskiego 8, 61-614 Poznan, Poland.
In the course of 266 nm nanosecond laser flash photolysis of carbazole (CBL) in acetonitrile, we discovered a new transient absorption band centered at 360 nm that has been heretofore unreported despite numerous reports on similar topics. To put some limits on possible transients responsible for this absorption band and thus to solve the mechanism of CBL photolysis, we employed the strategy of selectively blocking the CBL active sites by various modifications in the structure. This strategy was supported by the use of the solvent effect and triplet quenching by molecular oxygen.
View Article and Find Full Text PDFPolyphenolic contents, antioxidant, and antimicrobial activities of Saccocalyx satureioides Coss. & Dur. essential oil and methanol extracts.
An Acad Bras Cienc
January 2025
University of M'sila, Department of Microbiology and Biochemistry, University Pole, Road Bordj Bou Arreridj, M'sila 28000, Algeria.
The whole plant Saccocalyx satureioides, an endemic medicinal plant in Algeria, was evaluated for its polyphenolic contents, antioxidant and antimicrobial activities. The polyphenolic contents of the plant methanolic extracts ranged from 170.47 to 285.
View Article and Find Full Text PDFGynura procumbensin vitro adventitious root nanohydrogel improves inflammation-proliferation transition in second-degree burn healing.
Braz J Biol
January 2025
Universitas Airlangga, Faculty of Science and Technology, Department of Biology, Mulyorejo, Surabaya, Indonesia.
Inflammation-proliferation transition plays a key role in the successful healing of a common burn type, second-degree burn. Gynura procumbens in vitro adventitious root nanohydrogel is currently being studied for its immunomodulatory to improve reparative environment. Root production and nanohydrogel preparation was done respectively by in vitro propagation and emulsion/ solvent diffusion with carbomer as a polymer.
View Article and Find Full Text PDFAntiproliferative effect of hydroalcoholic brown propolis extract on tumor and non-tumor cells.
Braz J Biol
January 2025
Universidade Tecnológica Federal do Paraná - UTFPR, Departmeno de Química e Ciências Biológicas, Francisco Beltrão, PR, Brasil.
Studies show that propolis has antimicrobial, antifungal, antiviral, anti-inflammatory, antioxidant, antitumor, and immunomodulatory properties, and may protect against diseases such as diabetes, cardiovascular disease, and cancer. We aimed to extract compounds of brown propolis with hydroalcoholic solvents and evaluate their cytotoxic activity on tumor and non-tumor cells by MTT test. We tested the solute:solvent ratio (ethanol:water) and extraction time in a Shaker incubator (710 rpm) before conducting a central composite rotational design (CCRD) to optimize time and solvent mixture.
View Article and Find Full Text PDFA Multifunctional Synergistic Solar-Driven Interfacial Evaporator for Desalination and Photocatalytic Degradation.
ACS Appl Mater Interfaces
January 2025
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, P. R. China.
The scarcity of freshwater resources and the treatment of dye wastewater have emerged as unavoidable challenges that need to be addressed. The combination of solar-driven interfacial evaporation, photocatalytic degradation, and superhydrophobic surface provides an effective approach for seawater desalination and the treatment of organic dyes. In this study, we fabricated a multifunctional synergistic solar evaporator by depositing cupric oxide nanoparticles onto polypyrrole (PPy) coating and subsequently modified it with a hydrophobic agent successfully.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!