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

Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, the antiallergic properties of these famous molecules have never been discussed with calculations. The histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies and other pathophysiological diseases. In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating.

Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study.

This study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety "Sarı Ulak", along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components.

Green Synthesis of Silver Nanoparticles Derived from L. Leaf Extract: Cytotoxic and Antimicrobial Properties.

In the last few decades, the search for metal nanoparticles as an alternative to cancer treatments and antibiotics has increased. In this article, the spectroscopic (ultraviolet-visible (UV-vis), electron-dispersing X-ray (EDX), and Fourier transform infrared (FT-IR)), microscopic (field emission scanning electron microscope (FE-SEM), transmission electron microscope (TEM), and atomic force microscope (AFM)), structural (X-ray diffractometer (XRD) and zetasizer), and analytic (thermogravimetric/differential thermal analyzer (TGA-DTA)) characterization of the silver nanoparticles (AgNPs) produced from (PR) L. leaf extract are presented.