Anticancer (cytotoxic, anticlonogenic, antimetastatic, immunomodulatory actions) properties of 3,5‐dibromosalicylaldehyde against glioblastoma cells and DFT analyses (FT‐IR, Raman, NMR, UV) as well as a molecular docking study

Biology of the Cell, Journal Year: 2025, Volume and Issue: 117(2)

Published: Feb. 1, 2025

The primary objectives of this study were to characterize 3,5-dibromosalicylaldehyde (3,5-DBSA) and, investigate its antiproliferative, antimetastatic, cytotoxic, and immunoregulatory properties. NMR, Raman, UV, FT-IR spectroscopies used 3,5-DBSA. Potential conformations 3,5-DBSA evaluated using Spartan's MMFF method. Geometry optimization calculations Gaussian software calculated conformation energy values. Subsequently, FT-IR, UV (ethanol) NMR (DMSO) parameters calculated. experimental spectrum was compared theoretical spectroscopic data. present investigation investigated 3,5-DBSA's anticancer properties; therefore, docking done once the stable structure had been identified. Identifying is crucial molecular studies. In order identify mechanism by which binds PI3K as a therapeutic target, utilized. This work first show that anticlonogenic, immunomodulatory in glioblastoma cell line U87MG healthy fibroblast L929 cells. Cytotoxicity anti-clonogenicity studies antiproliferative activities, whereas wound healing assays assessed migration. effects measuring Netrin-1 IL-6 protein levels. According our findings, may treat glioblastoma. analyzes conformational search, characterization, docking, structural

Language: Английский

---

7-chloro-4-(phenylselanyl) quinoline incorporation into polymeric nanocapsules improves its pharmacological action: Physicochemical, toxicological, and behavioral studies

International Journal of Pharmaceutics, Journal Year: 2025, Volume and Issue: 673, P. 125370 - 125370

Published: Feb. 16, 2025

Language: Английский

---

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 27, 2025

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just 5 years, GFN2-xTB parametrization for all elements up to Z = 86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics-based approaches obtaining molecular geometries, computing free energy corrections or describing noncovalent interactions found applicability targets. A crucial contribution success is availability within simulation packages frameworks, supported by open source development its program library packages. We present comprehensive summary applications capabilities different fields Moreover, we consider main software calculations, covering their current ecosystem, novel features, usage scientific community.

Language: Английский

---

Nano-Based Hydrogel for Cutaneous Sesamol Delivery in UVB-Induced Skin Injury

AAPS PharmSciTech, Journal Year: 2025, Volume and Issue: 26(3)

Published: March 5, 2025

Language: Английский

---