Search results for "in silico prediction"
showing 2 items of 2 documents
Predicting Skin Permeability by Means of Computational Approaches: Reliability and Caveats in Pharmaceutical Studies
2019
The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experim…
Mycotoxin Identification and In Silico Toxicity Assessment Prediction in Atlantic Salmon
2020
The present study aimed to identify mycotoxins in edible tissues of Atlantic salmon (Salmo salar) using liquid chromatography coupled to hybrid quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS). After using a non-targeted screening approach and a home-made spectral library, 233 mycotoxins were analyzed. Moreover, the occurrence of mycotoxins in fish filets was evaluated, and their potential toxicity was predicted by in silico methods. According to the obtained results, forty mycotoxins were identified in analyzed salmon samples, the predominant mycotoxins being enniatins (also rugulosin and 17 ophiobolins), commonly found in cereals and their by-products. Thus, mycotoxin carry-over …