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Journal of Chemical Theory and... Jun 2024The critical micelle concentration (CMC) of surfactant molecules is an essential property for surfactant applications in the industry. Recently, classical quantitative...
The critical micelle concentration (CMC) of surfactant molecules is an essential property for surfactant applications in the industry. Recently, classical quantitative structure-property relationship (QSPR) and graph neural networks (GNNs), a deep learning technique, have been successfully applied to predict the CMC of surfactants at room temperature. However, these models have not yet considered the temperature dependence of the CMC, which is highly relevant to practical applications. We herein develop a GNN model for the temperature-dependent CMC prediction of surfactants. We collected about 1400 data points from public sources for all surfactant classes, i.e., ionic, nonionic, and zwitterionic, at multiple temperatures. We test the predictive quality of the model for the following scenarios: (i) when CMC data for surfactants are present in the training of the model in at least one different temperature and (ii) CMC data for surfactants are not present in the training, i.e., generalizing to unseen surfactants. In both test scenarios, our model exhibits a high predictive performance of ≥ 0.95 on test data. We also find that the model performance varies with the surfactant class. Finally, we evaluate the model for sugar-based surfactants with complex molecular structures, as these represent a more sustainable alternative to synthetic surfactants and are therefore of great interest for future applications in the personal and home care industries.
PubMed: 38920084
DOI: 10.1021/acs.jctc.4c00314 -
Acta Chimica Slovenica Apr 2024Association behavior between quinizarin (1,4-dihydroxyanthraquinone), an analogue of the chromophore of anthracycline anticancer drugs and sodium dodecyl sulfate (SDS)...
Association behavior between quinizarin (1,4-dihydroxyanthraquinone), an analogue of the chromophore of anthracycline anticancer drugs and sodium dodecyl sulfate (SDS) micelles in the presence of glucose, NaCl and urea additives was studied using absorption spectroscopy and conductometric techniques. The spectral results indicate an increase of binding constant and partition coefficient values in the presence of glucose and NaCl whereas the addition of urea leads to a decrease of binding strength and quinizarin partitioning into SDS micelles. Thus, the rise of NaCl and glucose concentrations is favorable for the quinizarin distribution into SDS micelles. From electrical conductivity measurements it was found that the critical micelle concentration (CMC) of SDS/quinizarin system decreases by adding NaCl and glucose whereas urea has not influence on the micelization process at the concentrations used in the present study. Since biologically compounds like glucose, NaCl and urea are found in the human body, the attained outcomes can be important in finding of effective drug delivery systems.
Topics: Anthraquinones; Micelles; Sodium Chloride; Glucose; Sodium Dodecyl Sulfate; Urea
PubMed: 38919108
DOI: 10.17344/acsi.2023.8539 -
Acta Chimica Slovenica Jun 2024Diabetes mellitus is a chronic metabolic disorder marked by elevated blood sugar levels, leading to organ dysfunction. Curcumin, derived from turmeric, exhibits promise...
Diabetes mellitus is a chronic metabolic disorder marked by elevated blood sugar levels, leading to organ dysfunction. Curcumin, derived from turmeric, exhibits promise in managing type II diabetes. Nanomicelles were created by conjugating curcumin with chitosan through succinic anhydride. Succinyl-curcumin, the resultant compound, was esterified with chitosan to form a polymer prodrug conjugate. Nanomicelles, formed via dialysis, were spherical with a hydrodynamic size of 49.37 nm. In vitro release studies revealed 97% curcumin release at pH 5 in 7 days. A 21-day experiment on diabetic mice compared nanomicelles, standard drug, and free curcumin's impact on fasting blood glucose. The study showcased gradual, controlled curcumin release from nanomicelles, suggesting their potential in type II diabetes treatment.
Topics: Animals; Curcumin; Chitosan; Diabetes Mellitus, Type 2; Micelles; Mice; Mice, Inbred BALB C; Diabetes Mellitus, Experimental; Prodrugs; Nanoparticles; Male; Blood Glucose; Hypoglycemic Agents
PubMed: 38919100
DOI: 10.17344/acsi.2024.8658 -
Current Drug Targets Jun 2024Breast cancer is a pervasive global health issue that disproportionately impacts the female population. Over the past few years, there has been considerable interest in...
Breast cancer is a pervasive global health issue that disproportionately impacts the female population. Over the past few years, there has been considerable interest in nanotechnology due to its potential utility in creating drug-delivery systems designed to combat this illness. The primary aim of these devices is to enhance the delivery of targeted medications, optimise the specific cells that receive the drugs, tackle treatment resistance in malignant cells, and introduce novel strategies for preventing and controlling diseases. This research aims to examine the methodologies utilised by various carrier nanoparticles in the context of therapeutic interventions for breast cancer. The main objective is to investigate the potential application of novel delivery technologies to attain timely and efficient diagnosis and treatment. Current cancer research predominantly examines diverse drug delivery methodologies for chemotherapeutic agents. These methodologies encompass the development of hydrogels, micelles, exosomes, and similar compounds. This research aims to analyse the attributes, intricacies, notable advancements, and practical applications of the system in clinical settings. Despite the demonstrated efficacy of these methodologies, an apparent discrepancy can be observed between the progress made in developing innovative therapeutic approaches and their widespread implementation in clinical settings. It is critical to establish a robust correlation between these two variables to enhance the effectiveness of medication delivery systems based on nanotechnology in the context of breast cancer treatment.
PubMed: 38919076
DOI: 10.2174/0113894501294136240610061328 -
Pharmaceutical Nanotechnology Jun 2024Skin cancer is the most common type of cancer among white people, according to the World Health Organisation. The incidence of melanoma and non-melanoma skin cancers has...
Skin cancer is the most common type of cancer among white people, according to the World Health Organisation. The incidence of melanoma and non-melanoma skin cancers has increased to epidemic levels, making them the most widespread type of skin cancer. Melanoma is a very aggressive form of cancer, characterized by limited treatment choices due to multidrug resistance and an extremely low probability of patient survival. This article explores the various impediments and limitations associated with conventionally available treatments. Chemotherapy, radiation, immunotherapy, and targeted therapy are among the conventional treatments for melanoma; however, each of these approaches has several adverse reactions. Recently, there has been a focus on biological and pharmacological research on developing alternative, site-specific therapy approaches. Nanotechnology offers several benefits in this regard, with the potential to enhance the longevity of melanoma patients while minimizing adverse effects. Nanoparticles serve as effective drug carrier systems due to their capacity to improve the solubility of medications with low water solubility, modify pharmacokinetics, prolong drug half-life by reducing immunogenicity, boost bioavailability, and decrease drug metabolism. This article highlights recent advancements in utilizing several nanotechnological techniques, including solid lipid nanoparticles, nanostructured lipid carriers, liposomes, transferosomes, ethosomes, and nanoemulsion polymeric mixed micelles.
PubMed: 38918996
DOI: 10.2174/0122117385312923240604105336 -
AAPS PharmSciTech Jun 2024The current treatment for oral inflammatory ulcerative diseases has limitations. In situ forming hydrogels have shown great potential to deliver therapeutic substances...
The current treatment for oral inflammatory ulcerative diseases has limitations. In situ forming hydrogels have shown great potential to deliver therapeutic substances for drug delivery to the buccal cavity. This study aimed to prepare and characterize lipid- and surfactant-based mixed micelle in situ gel (MIG) and evaluate whether it can offer more favorable properties than the in situ gel for effective treatment of the disease. Dexamethasone was incorporated into the MIGs particles, based on Poloxamer 407 and chitosan. The lower gelation time at 37 ℃ was considered a criterion to select superior formulations among the different lipid- and surfactant-based candidates. Further characterization was performed to evaluate the opted formulations regarding morphology, physical stability, rheology, texture, and release profile. All formulations were thermoresponsive and had a shorter gelation time as the temperature increased. Dexamethasone was released in a highly controlled manner, and morphological evaluation revealed that the mixed micelle in situ gels had spherical nanoparticles. Thixotropic behavior was observed in all MIGs, indicating a prolonged retention time of the formulation after oral administration. This study has shown that among different MIGs, the one with oleic acid is a more promising candidate than the in situ gel and other MIGs for drug delivery to the buccal cavity.
Topics: Micelles; Dexamethasone; Chitosan; Gels; Drug Delivery Systems; Poloxamer; Drug Liberation; Surface-Active Agents; Chemistry, Pharmaceutical; Hydrogels; Anti-Inflammatory Agents; Nanoparticles; Drug Carriers; Rheology; Oral Ulcer; Administration, Oral; Lipids; Oleic Acid
PubMed: 38918282
DOI: 10.1208/s12249-024-02862-2 -
European Journal of Pharmaceutics and... Jun 2024Carrier materials always account for the majority particularly in nanosized formulations, which are administrated along with the active ingredient part might result in...
Carrier materials always account for the majority particularly in nanosized formulations, which are administrated along with the active ingredient part might result in metabolism related toxicity. The usage of bioactive excipients could not only reduce the sided effect but also provide additional therapeutic effects. In the present study, a triterpene based micellar drug delivery system was developed using a bioactive solanesol derivative. Solanesylamine was prepared firstly followed by conjugating with poly (ethylene glycol) using maleic acid amide linkage. The amphiphilic drug carrier PEGylated (2-propyl-3-methylmaleic acid)-block-solanesol amine (mPEG-CDM-NH-SOL) could be formed into micelles and loaded with doxorubicin (DOX) inside. The micelles were about 112 nm in size and the drug loading content was about 5.97 wt%. An acid triggered drug release behavior was obviously observed for the DOX loaded pH-sensitive micelle mPEG-CDM-NH-SOL-DOX. While not for DOX-loaded micelles without pH-sensitivity (mPEG-NHS-NH-SOL). CCK8 assay showed that the micelles of PEGylated solanesylamines exhibited certain inhibitory effect on tumor cells at high concentration and the pH sensitive ones seemed more toxic. In vivo studies showed that the pH sensitive mPEG-CDM-NH-SOL-DOX had a superior anti-tumor effect, indicating its great potential in cancer treatment.
PubMed: 38917949
DOI: 10.1016/j.ejpb.2024.114378 -
Biomolecular NMR Assignments Jun 2024Lassa virus (LASV) is the most prevalent member of the arenavirus family and the causative agent of Lassa fever, a viral hemorrhagic fever. Although there are annual...
Lassa virus (LASV) is the most prevalent member of the arenavirus family and the causative agent of Lassa fever, a viral hemorrhagic fever. Although there are annual outbreaks in West Africa, and recently isolated cases worldwide, there are no current therapeutics or vaccines. As such, LASV poses a significant global public health threat. One of the key steps in LASV infection is delivering its genetic material by fusing its viral membrane with the host cell membrane. This process is facilitated by significant conformational changes within glycoprotein 2 (GP2), yielding distinct prefusion and postfusion structural states. However, structural information is missing to understand the changes that occur in the transmembrane domain (TM) during the fusion process. Previously, we showed that the TM undergoes pH-dependent structural changes that result in a helical extension. Here, we provide the H, N, and C assignment of the LASV TM backbone in the prefusion and postfusion states. We also provide the H, N, and C assignment of two mutants, G429P and D432P, which prevent this helical extension. These results will help understand the role the TM plays in membrane fusion and can lead to the design of therapeutics against LASV infection.
PubMed: 38916786
DOI: 10.1007/s12104-024-10184-4 -
Journal of the American Chemical Society Jul 2024Construction of mesoporous frameworks by noncovalent bonding still remains a great challenge. Here, we report a micelle-directed nanocluster modular self-assembly...
Construction of mesoporous frameworks by noncovalent bonding still remains a great challenge. Here, we report a micelle-directed nanocluster modular self-assembly approach to synthesize a novel type of two-dimensional (2-D) hydrogen-bonded mesoporous frameworks (HMFs) for the first time based on nanoscale cluster units (1.0-3.0 nm in size). In this 2-D structure, a mesoporous cluster plate with ∼100 nm in thickness and several micrometers in size can be stably formed into uniform hexagonal arrays. Meanwhile, such a porous plate consists of several (3-4) dozens of layers of ultrathin mesoporous cluster nanosheets. The size of the mesopores can be precisely controlled from 11.6 to 18.5 nm by utilizing the amphiphilic diblock copolymer micelles with tunable block lengths. Additionally, the pore configuration of the HMFs can be changed from spherical to cylindrical by manipulating the concentration of the micelles. As a general approach, various new HMFs have been achieved successfully via a modular self-assembly of nanoclusters with switchable configurations (nanoring, Keggin-type, and cubane-like) and components (titanium-oxo, polyoxometalate, and organometallic clusters). As a demonstration, the titanium-oxo cluster-based HMFs show efficient photocatalytic activity for hydrogen evolution (3.6 mmol gh), with a conversion rate about 2 times higher than that of the unassembled titanium-oxo clusters (1.5 mmol gh). This demonstrates that HMFs exhibited enhanced photocatalytic activity compared with unassembled titanium-oxo clusters units.
PubMed: 38916547
DOI: 10.1021/jacs.4c03538 -
Nano Letters Jun 2024Targeting telomere maintenance has emerged as a promising strategy for hepatocellular carcinoma (HCC) treatment. However, given the duality of the telomere-telomerase...
Targeting telomere maintenance has emerged as a promising strategy for hepatocellular carcinoma (HCC) treatment. However, given the duality of the telomere-telomerase axis in telomere maintenance, a comprehensive strategy is urgently needed. Herein, we develop a poly(amino acid) (D-PAAs)-based strategy for spatiotemporal codelivery of telomerase inhibitor, BIBR1523, and AKT inhibitor, isobavachalcone. By leveraging D-PAAs' modifiability, we synthesize polymer-inhibitor conjugates (PB and PI) and a folic acid-decorated tumor-targeting vector (PF). These building blocks undergo micellization to fabricate a codelivery nanomedicine (P-BI@P-FA) by exploiting D-PAAs' noncovalent assembly. P-BI@P-FA improves the pharmacokinetics, tumor selectivity, and bioavailability of small molecule inhibitors and initiates a dual telomere-specific inhibition by combining telomerase deactivation with telomere disruption. Furthermore, a hybrid tumor-targeting magnetic nanosystem is designed using D-PAAs and manganese dioxide to showcase magnetic resonance imaging capacities. Our D-PAAs-based strategy addresses the pressing need for telomere-specific HCC treatment while allowing for diagnostic application, presenting a promising avenue for nanomedicine design.
PubMed: 38916238
DOI: 10.1021/acs.nanolett.4c01767