(E)-N'-(4-chlorobenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide as a potential PI3Kα targeting scaffold, synthesis, X-ray crystallography, DFT, molecular docking, molecular dynamics simulations, and MMGBSA analysis

Key Points

• Demonstrates effective binding of the compound to pi3kα, indicating strong therapeutic potential.
• X-ray crystallography showed detailed structural insights, highlighting key interactions in complex formation.
• Molecular docking and dynamics provided valuable insights into binding affinities and stability of the scaffold.
• Study underscores the importance of computational analysis in identifying effective drug candidates for pi3kα.