Repurposing strategies on pyridazinone-based series by pharmacophore- and structure-driven screening.

ABSTRACT: We report here in silico repurposing studies on 52 new pyridazinone-based small-molecules through inverse virtual screening (iVS) methodologies. These analogues were originally designed as formyl peptide receptor (FPR) ligands. As it is sometimes the case in drug discovery programmes, subsequent biological screening demonstrated the inefficacy of the molecules in binding FPRs, failing in the identification of new hits. Through a focussed drug-repurposing approach we have defined a variety of potential targets that are suitable to interact with this library of pyridazinone-based analogues. A two-step approach has been conducted for computational analysis. Specifically, the molecules were initially processed through a pharmacophore-based screening. Secondly, the resulting features of

SUBMITTER: Floresta G 

PROVIDER: S-EPMC7241479 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature