G4mtQSAR

In the context of G4mtQSAR project (H2020-MSCA-IF-2020 (Marie Skłodowska-Curie Individual Fellowships, GA No 101029275), MolDrug has developed a computational tool, “G4-QuadScreen” that allows the identification of Multi-Target Directed Ligands (MTDLs) against target G-quadruplexes (G4) motifs in the DNA, which are considered significant targets in cancer therapy.

By means of a virtual screening with “G4-QuadScreen” platform, and posterior docking analysis, we have identified and experimentally validated three novel compounds that induced a strong inhibitory effect on various human cancer cell lines. These results demonstrate the efficacy of “G4-QuadScreen” tool for the search for new leads against G4s, reducing false positive outcomes in the early stages of drug discovery.