Metal–Drug Coordination Nanoparticles and Hydrogels for Enhanced Delivery

Advanced Materials, Год журнала: 2024, Номер 36(26)

Опубликована: Апрель 11, 2024

Drug delivery is a key component of nanomedicine, and conventional relies on the adsorption or encapsulation drug molecules to nanomaterial. Many vehicles contain metal ions, such as metal-organic frameworks, oxides, transition dichalcogenides, MXene, noble nanoparticles. These materials have high content pose potential long-term toxicity concerns leading difficulties for clinical approval. In this review, recent developments are summarized in use ligands coordination forming various nanomaterials soft materials. these cases, drug-to-metal ratio much higher than adsorption-based strategies. The divided into small-molecule drugs, nucleic acids, proteins. formed hybrid mainly include nanoparticles hydrogels, upon which targeting can be grafted improve efficacy further decrease toxicity. application addressing cancer, viral infection, bacterial infection inflammatory bowel disease, bone diseases reviewed. end, some future directions discussed from fundamental research, science, medicine.

Язык: Английский

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The Therapeutic Potential of Natural Dietary Flavonoids against SARS-CoV-2 Infection

Nutrients, Год журнала: 2023, Номер 15(15), С. 3443 - 3443

Опубликована: Авг. 3, 2023

The exploration of non-toxic and cost-effective dietary components, such as epigallocatechin 3-gallate myricetin, for health improvement disease treatment has recently attracted substantial research attention. recent COVID-19 pandemic provided a unique opportunity the investigation identification components capable treating viral infections, well gathering evidence needed to address major challenges presented by public emergencies. Dietary hold great potential starting point further drug development prevention SARS-CoV-2 infection owing their good safety, broad-spectrum antiviral activities, multi-organ protective capacity. Here, we review current knowledge characteristics-chemical composition, bioactive properties, putative mechanisms action-of natural flavonoids with targeting its variants. Notably, present promising strategies (combination therapy, lead optimization, delivery) overcome inherent deficiencies flavonoids, limited bioavailability poor stability.

Язык: Английский

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Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity

BMC Chemistry, Год журнала: 2025, Номер 19(1)

Опубликована: Янв. 4, 2025

Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, these famous molecules never with calculations. The histamine-1 receptor (H1R) belongs to family rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies other pathophysiological diseases. In this study, pharmacological activities FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine fexofenadine) C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets were compared calculating. Since drug development is an extremely risky, costly time-consuming process, data obtained study will facilitate guide future studies. It also enable researchers focus on most promising compounds, providing effective design strategy. Their activity was carried out using computer-based computational techniques including DFT, analysis, targeting, methods. best binding sites Desloratadine, Levocetirizine, Fexofenadine, Quercetin, curcumin, ligands Desmoglein 1, Human Histamine receptor, IgE IL13 protons determined docking method energy interaction states analyzed. Fexofenadine Quercetin ligand showed affinity. Melatonin had Caco-2 permeability PPB values CAPE Curcumin at optimal levels. On OATP1B1 OATP1B3 curcumin found strong inhibition effects BCRP. highest CYP1A2, while CYP2C19 CYP2C9. be safer terms cardiac toxicity mutagenic risks, Desloratadine Levocetirizine high risks neurotoxicity hematotoxicity, noted for its enzyme inhibitory low hERG blockade, DILI, cytotoxicity pointed various safety concerns. This demonstrated potential machine learning methods understanding discovering blockers. results provide important clues strategies clinical use light data, are remarkable molecules.

Язык: Английский

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Novel fluorinated benzimidazole-based N-heterocyclic carbene precursor and its silver (I) and selenium adducts: synthesis, spectral characterization, DFT/TD-DFT, QTAIM, and in silico ADME investigations

Journal of Coordination Chemistry, Год журнала: 2025, Номер unknown, С. 1 - 22

Опубликована: Март 11, 2025

Язык: Английский

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Identification of dual-target isoxazolidine-isatin hybrids with antidiabetic potential: Design, synthesis, in vitro and multiscale molecular modeling approaches

Heliyon, Год журнала: 2024, Номер 10(4), С. e25911 - e25911

Опубликована: Фев. 1, 2024

In the development of novel antidiabetic agents, a series isoxazolidine-isatin hybrids were designed, synthesized, and evaluated as dual α-amylase α-glucosidase inhibitors. The precise structures synthesized scaffolds characterized using different spectroscopic techniques elemental analysis. obtained results compared to those reference drug, acarbose (IC

Язык: Английский

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Unveiling the promising in vitro anticancer activity of lipophilic platinum(II) complexes containg (1S, 4R, 5R)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-2-((S)-1-phenylethyl)-2-azabicyclo[3.2.1]octane: spectroscopical characterization and DFT calulation

Dalton Transactions, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

The main goal of our research was to examine (1S,4R,5R)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-2-((S)-1-phenylethyl)-2-azabicyclo[3.2.1]octane (L) and its complex-forming abilities with platinum(II) ions. Herein, we present three new square planar complexes the general formulas trans-[PtCl2L2] (1), cis-[PtCl2(DMSO)(L)] (2) [Pt(DMSO)(L)(mal)] (3), where DMSO: dimethyl sulfoxide; mal: malonate. Based on experimental spectroscopic results (1H, 13C, 15N, 195Pt NMR, IR, X-ray analyses) density functional theoretical calculation (DFT), a geometry proposed one or two monodentate bound N3' heterocyclic ligands (L). Surrounding central atom, there are chloride (1) chelated O,O-donor malonate (3). coordination spheres in (3) were completed by S-donor sulfoxide molecule. Theoretical investigations into ligand site around ion performed DFT calculation, consistent data. calculations elucidate thermodynamic preferences for cis versus trans arrangements isolated (2), suggesting that arrangement anions observed crystals (2a) probably from crystal packing. obtained examined regard their therapeutic anticancer potential. In comparison cisplatin, lipophilic exhibit lower affinity toward glutathione. According observations, presents most satisfactory vitro activity mechanism cytotoxic effect cancer cells different cisplatin.

Язык: Английский

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Hydrazone-bridged 5-nitrofuran and piperidine/piperazine derivatives: Synthesis, DFT studies, and evaluation of anticancer and antimicrobial activity

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141863 - 141863

Опубликована: Фев. 1, 2025

Язык: Английский

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High-performance liquid chromatography-based evaluation of lipophilicity of a series of novel stilbene derivatives

Pharmacia, Год журнала: 2025, Номер 72, С. 1 - 8

Опубликована: Фев. 24, 2025

Lipophilicity is related to physicochemical, metabolic, and toxicity properties of the drugs. The present study reports a reversed-phase high-performance liquid chromatographic method, RP-HPLC (stationary phase: LiChrosorb RP-18; mobile acetonitrile-water or methanol-water) in isocratic elution mode for determination lipophilic behavior thirty-one newly synthesized combretastatin CA-4 derivatives. was estimated through log P using descriptor k w . quadratic linear relationships were established between logarithm capacity factor each compound concentration organic modifier phase (φ). These two regression models evaluated Mandel’s test. relationship chemical structure stilbene derivatives described. correlations lipophilicity vitro cytotoxic activity against three different cell lines examined.

Язык: Английский

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New Azo‐Azomethine Compounds: Comprehensive Evaluation of In Silico Biological Activities, ADMEt Profiling, and In Vitro Antioxidant Properties

ChemistrySelect, Год журнала: 2025, Номер 10(12)

Опубликована: Март 1, 2025

Abstract The discovery of novel azo‐azomethine compounds and the exploration their biological activities are critical for expanding pool potential drug candidates. In this study, four new fluorine‐substituted azo‐azomethines ( 4a–d ), containing groups such as ─CF₃ ─OCF₃, were successfully synthesized in high yields. Their vitro antioxidant evaluated using CUPRAC method, results indicate that all demonstrated higher TEAC values compared to standard Trolox. Notably, compound 4d exhibited highest value 2.22. A comparative analysis indicated activity was influenced not only by presence fluorine‐based substituents but also number hydroxyl (─OH) structures. ADMEt properties assessed, revealing adhered Lipinski's rule five. Additionally, molecular docking studies performed examine various activities, targeting specific proteins involved disease mechanisms. findings revealed that; Among compounds, 4b ‐2XIR complex displayed score −11.0 kcal/mol, indicating strong binding affinity. These suggest have significant candidates treatment specified diseases.

Язык: Английский

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Design, synthesis, in vitro, and in silico study of pyrido[4,3-d]pyrimidine-based compounds as potent antidiabetic, anti-inflammatory and antibacterial agents

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142219 - 142219

Опубликована: Март 1, 2025

Язык: Английский

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