Discovering the inhibition of YAP/TEAD Hippo signaling pathway via new pyrazolone derivatives: synthesis, molecular docking and biological investigations.

ABSTRACT: Heterocyclic compounds play a crucial role in the drug discovery process and development due to their significant presence and importance. Here, we report a comprehensive analysis of new pyrazolone derivatives, prepared according to a clear-cut, uncomplicated procedure. The pyrazolone derivatives were thoroughly characterized using various methods, such as elemental analysis, NMR, and FT-IR. The molecular docking interactions between the new pyrazolone derivatives and YAP/TEAD target protein observed that compound 4 had the top-ranked binding energy towards YAP/TEAD with a value equal to - 9.670 kcal/mol and this theoretically proves its inhibitory efficacy against YAP/TEAD Hippo signaling pathway. Besides, compound 4 showed the best IC₅₀ against HCT-116, HepG-2, and MCF-7 (in-v

SUBMITTER: Noser AA 

PROVIDER: S-EPMC11582634 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature