Petko Alov

TL;DR: This review aims at presenting the state of the art in quantum chemical and QSAR studies of phenolic antioxidants and at analysing the trends observed in the field in the last decade.

TL;DR: This paper reviews in silico models currently available for the prediction of skin permeability and a comprehensive discussion on the developed methods is presented, focusing on quantitative structure-permeability relationships.

TL;DR: Molecular modelling based on PPARγ complexes with full agonists extracted from the Protein Data Bank yielded results that could facilitate the development of preliminary filtering rules for the effective virtual ligand screening of compounds with PParγ full agonistic activity.

TL;DR: The aim of this work was to analyze and systematize the numerous scientific data about the steatogenic role of PPARγ and identify the possible events at different levels of biological organization starting from the MIE to the organ response and the connections between them.

TL;DR: A proof of concept demonstrating that molecular modelling methodologies can be employed as a part of an integrated strategy to support toxicity prediction consistent with the mode of action/adverse outcome pathway (MoA/AOP) framework is provided.