The author of 《Repurposing strategies on pyridazinone-based series by pharmacophore- and structure-driven screening》 were Floresta, Giuseppe; Crocetti, Letizia; Giovannoni, Maria Paola; Biagini, Pierfrancesco; Cilibrizzi, Agostino. And the article was published in Journal of Enzyme Inhibition and Medicinal Chemistry in 2020. COA of Formula: C11H8N2O The author mentioned the following in the article:
We report here in silico repurposing studies on 52 new pyridazinone-based small-mols. through inverse virtual screening (iVS) methodologies. These analogs were originally designed as formyl peptide receptor (FPR) ligands. As it is sometimes the case in drug discovery programs, subsequent biol. screening demonstrated the inefficacy of the mols. 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 analogs. A two-step approach has been conducted for computational anal. Specifically, the mols. were initially processed through a pharmacophore-based screening. Secondly, the resulting features of binding were investigated by docking studies and following mol. dynamic simulations, in order to univocally confirm “”pyridazinone-based ligand-target protein”” interactions. Our findings propose aspartate aminotransferase as the most favorable repurposed target for this small-mol. series, worth of addnl. medicinal chem. investigations in the field. The results came from multiple reactions, including the reaction of 3-(Pyrimidin-5-yl)benzaldehyde(cas: 640769-70-6COA of Formula: C11H8N2O)
3-(Pyrimidin-5-yl)benzaldehyde(cas: 640769-70-6) belongs to pyrimidine. Pyrimidine nucleotide derivatives have a wide range of biological applications. For example, pyrimidine derivatives are useful in DNA repair studies involving cancer and epigenetics. COA of Formula: C11H8N2O
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia