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We report here the virtual screening design, synthesis and activity of eight new inhibitors of SphK1. For this study we used a pre-trained Graph Convolutional Network (GCN) combined with docking calculations. This explor...

Pseudomonas aeruginosa is a highly pathogenic Gram-negative microorganism associated with high mortality levels in burned or immunosuppressed patients or individuals affected by cystic fibrosis. Studies support a coloniz...

Abstract Recently, interest in food-derived bioactive peptides as promising ingredients for the prevention and improvement of hypertension is increasing. The purpose of this study was to determine the structure and antih...

Abstract Industrialization and urbanization exacerbate global environmental health challenges, with pollutants from industrial and vehicular emissions (e.g., PAHs, NOx, PM2.5) posing significant risks. Growing evidence l...

The Mapuche and their ancestors have used D. winteri in traditional medicine. In the present study, the essential oil extract of D. winteri leaves (DW_EO) were characterized chemically and biologically to evaluate its ph...

BackgroundSeptic cardiomyopathy (SCM) is one of the most common and serious complications of sepsis. Earlier research has identified reciprocal regulation between SCM and gut microbiota (GM), but the mechanistic basis of...

Abstract Background 20-Hydroxyecdysone (20E), a natural polyhydroxylated steroid found in various edible plants, exhibits diverse pharmacological effects. Pulmonary arterial hypertension (PAH) remains challenging to trea...

Background Tranexamic acid (TXA) is widely used for pigmentary disorders, but its anti-ageing potential remains unclear. This study aimed to evaluate whether topical 3% TXA improves early periorbital wrinkles in women wi...

Type 2 diabetes mellitus (T2DM) is characterized by chronic metabolic dysfunction and low-grade inflammation. This study aimed to identify inflammation-associated molecular targets in T2DM and to computationally evaluate...

In this project, our research group has performed an interesting work in which interactions of acarbose (ACB) with normal human serum albumin (HSA) and glycated HSA (GHSA) have been investigated by chemometrics assisted-...

Abstract Background Lichens produce several secondary metabolites with significant biological and pharmacological activities, among which usnic acid (UA) is particularly notable. This study aimed to investigate the cytot...

El universo de estructuras químicas teóricas sintéticamente accesibles se calcula actualmente en 10100 compuestos. La Química Medicinal y la Industria Farmacéutica internacional en particular, ante la necesidad de a...

In our study, we designed forty-one caffeine analogs with the aim of improving the modulation of acetylcholinesterase (AchE, PDBid: 4EY7) and activating the neuronal nicotinic acetylcholine receptor (α7-nAchR, PDBid: 7E...

Los objetivos generales de este trabajo consistieron en un estudio detallado de las unidades ígneas y metamórficas del basamento cristalino de la provincia de La Pampa, que afloran en una amplia región ubicada en la p...

Surflex-dock method was explored to study interactions between Qingxuanjiangya decoction (QXJYD in abbreviation, a famous hypotensive herb formula from Traditional Chinese Medicine prescription) and Peroxisome proliferat...