Synthesis, Docking, and Dynamic Studies of New Pyrano‐[3,2 <i>‐e</i> ]‐Pyrazole Fused 1,2,4‐Triazolo‐[4,3 <i>‐c</i> ]‐pyrimidine Analogues as Anticancer Agents

Abstract A novel series of dihydropyrazolo‐[4′,3′:5,6]‐pyrano[3,2 ‐e ][1,2,4]triazolo[4,3 ‐c ]‐pyrimidine analogues were designed, synthesized, and their cytotoxic potential against four tumor cell lines assessed. HRMS, 1 H NMR, and 13 C NMR spectra analysis were used to describe the novel compounds. Compound 9c had noteworthy anticancer activity in vitro against the Hela, MCF‐7, A549, and A2780 cell lines, with IC 50 values of 0.98 ± 0.26, 3.11 ± 0.18, 1.24 ± 0.88, and 2.62 ± 0.56 µM, in that order. The molecular docking and dynamics simulation studies revealed the lead molecule's action mechanism with EGFR target protein.