Design of small molecules and identification of putative anticancer therapeutic targets via in silico tools

Abstract

Computational approaches are a key component in drug design and discovery workflows. Several computational tools have been implemented in the last years to help researchers save time and reduce costs. They can be used to identify a therapeutic target, understand ligand-protein and protein-protein interactions, and identify putative binding sites, even though their principal use remains the identification of hit compounds through ligand-based and structure-based virtual screening and optimizing lead compounds [1]. Here, in the context of the PNRR project "HEAL ITALIA", we present the computational workflows to identify new potential anticancer compounds. Ligand-based approaches will be discussed guiding our research for new active compounds together with advanced docking approaches, biased and unbiased molecular dynamics simulations. In vitro test confirmed the results of the computational approaches and paved the way for the hits optimization