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In Silico Evaluation of Potential NDM-1 Inhibitors: An Integrated Docking and Molecular Dynamics Approach.
Pharmaceuticals (Basel)
December 2024
Facultad de Ingeniería y Ciencias Básicas, Fundación Universitaria Los Libertadores, Cra. 16 No. 63a-68, Bogotá 111221, Colombia.
Non-fermenting Gram-negative bacteria are resistant to most antibiotics, due to the production of enzymes such as NDM-1. Faced with this challenge, computational methods have become essential for the design of NDM-1 carbapenemase inhibitors, optimizing both the time and cost of the development of new lead molecules. In this study, molecular docking and molecular dynamics (MD) simulations were performed in order to identify effective inhibitors against the NDM-1 enzyme.
View Article and Find Full Text PDFComparison of Drug Delivery Systems with Different Types of Nanoparticles in Terms of Cellular Uptake and Responses in Human Endothelial Cells, Pericytes, and Astrocytes.
Pharmaceuticals (Basel)
November 2024
Department of Histology and Embryology, Cerrahpasa Faculty of Medicine, Istanbul University-Cerrahpasa, Istanbul 34098, Turkey.
: The key components of the blood-brain barrier (BBB) are endothelial cells, pericytes, astrocytes, and the capillary basement membrane. The BBB serves as the main barrier for drug delivery to the brain and is the most restrictive endothelial barrier in the body. Nearly all large therapeutic molecules and over 90% of small-molecule drugs cannot cross the BBB.
View Article and Find Full Text PDFPhosphorescent Sensor Based on Iridium(III) Complex with Aggregation-Induced Emission Activity for Facile Detection of Volatile Acids.
Molecules
December 2024
Key Laboratory of Nanobiosensing and Nanobioanalysis at Universities of Jilin Province, Department of Chemistry, Northeast Normal University, 5268 Renmin Street, Changchun 130024, China.
Phosphorescent sensors are essential for rapid visual sensing of volatile acids, due to their profound impact on ecosystems and human health. However, solid phosphorescent materials for acid-base stimulus response are still rare, and it is important to achieve real-time monitoring of volatile acids. In order to obtain an efficient and rapid response to volatile acid stimulation, N-H and -NH substituents are introduced into an auxiliary ligand to synthesize a new cationic Ir(III) complex ().
View Article and Find Full Text PDFIn Silico Design of Dual Estrogen Receptor and Hsp90 Inhibitors for ER-Positive Breast Cancer Through a Mixed Ligand/Structure-Based Approach.
Molecules
December 2024
Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche "STEBICEF", University of Palermo, Viale delle Scienze, Ed. 17, 90128 Palermo, Italy.
Breast cancer remains one of the most prevalent and lethal malignancies in women, particularly the estrogen receptor-positive (ER+) subtype, which accounts for approximately 70% of cases. Traditional endocrine therapies, including aromatase inhibitors, selective estrogen receptor degraders/antagonists (SERDs), and selective estrogen receptor modulators (SERMs), have improved outcomes for metastatic ER+ breast cancer. However, resistance to these agents presents a significant challenge.
View Article and Find Full Text PDFCationic Micelle-like Nanoparticles as the Carrier of Methotrexate for Glioblastoma Treatment.
Molecules
December 2024
Department of Molecular Biology and Genetics, Faculty of Arts and Science, Necmettin Erbakan University, Konya 42090, Turkey.
In the present study, ultra-small, magnetic, oleyl amine-coated FeO nanoparticles were synthesized and stabilized with a cationic ligand, cetyltrimethylammonium bromide, and an anticancer drug, methotrexate, was incorporated into a micelle-like nanoparticle structure for glioblastoma treatment. Nanoparticles were further characterized for their physicochemical properties using spectroscopic methods. Drug incorporation efficiency, drug loading, and drug release profile of the nanoparticles were investigated.
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