Silvia Gervasoni

TL;DR: An overview of the latest release of the VEGA suite of programs, which is primarily developed for drug design studies, includes cheminformatics and modeling features, which can be fruitfully utilized in various contexts of the computational chemistry.

TL;DR: The presented strategy for pocket mapping based on the combination of pocket and docking searches proved successful in precisely characterizing a set of SARS-CoV-2 druggable binding pockets including both orthosteric and allosteric sites, which are clearly amenable for virtual screening campaigns and drug repurposing studies.

TL;DR: The curcumin-based analogue 1 emerged as multipotent compound worthy to be further investigated and exploited in the Alzheimer's disease multitarget context.

TL;DR: These first HDAC inhibitors derived from cashew nut shell liquid (CNSL), an inexpensive agro-food waste material, are developed, demonstrating that the use of inexpensive food waste materials could be successfully applied for the development of accessible and sustainable drug candidates for the treatment of AD.

TL;DR: The generated hTRPM8 model appears to be amenable for successful structure-based virtual screening (VS) VS studies; cross-talk modulating effects between interacting monomers on the binding sites can be accounted for by combining docking simulations as performed on all the monomers.