Another important result for research in computational pharmacology "made in USI": Prof. Vittorio Limongelli of the Faculty of Biomedical Sciences and his PhD candidate Stefano Raniolo have developed a protocol that allows to simulate accurately the interaction between a drug and its molecular "target". The method has been published in the top , where only two other groups in this field have published so far.
After the competitive PRACE grant obtained for a project of "repositioning" drugs against coronavirus ( more information ), and after the publications on Nature Methods of the first public repository of molecular simulation protocols and models ( more information ) and on Nature Communications of a new powerful computational tool to select more rapidly drug candidates ( more information ), a fourth outstanding achievement has arrived - within a few months - for the research group of Prof. Limongelli at the Institute of Computational Science (ICS), thanks to the publication of the protocol called "Funnel-Metadynamics Advanced Protocol (FMAP)".
The protocol uses a specific computational technique to reproduce in silico the way how a drug interacts with its target. One of its salient elements is the overcoming of the historical interpretation of drug / target interaction as a static "lock and key" model, in favour of a more rigorous and comprehensive description of what is actually a dynamic "dance" between molecules.
"The protocol brings a significant benefit to the work we are doing in the field of drug design", says Prof. Limongelli. "Thanks to our work, researchers have now a sort of ’recipe’ that guides them towards a deeper understanding of the structure and the strength - in terms of energy - of the complex formed by a drug with its molecular target".
Nature Protocols is one of the journals of the Nature "family", one of the most authoritative and well-known names in the field of scientific publications. It is dedicated to new techniques and technologies in the biological, chemical and clinical sciences. The study of Vittorio Limongelli and Stefano Raniolo can be found with DOI 10.1038/s41596-020-0342-4.