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AI InsightOverall, the benzoxazole-conjugated pyrrolotriazinone hybrid structure shows promise for glioblastoma treatment and could represent a significant step forward in the design of new drug candidates in the future.
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Abstract
In this study, a new class of antiproliferative agents was designed and synthesized against glioblastoma, the most lethal and aggressive primary brain tumor. The structure was designed by hybridizing benzoxazole and pyrrolotriazinone, two important pharmacophore groups for antiproliferation. The target compound was synthesized in a six-step procedure. The structure of the benzoxazole-conjugated pyrrolotriazinone compound was characterized by FT-IR, 1H- and 13C-NMR spectra. It was found to have favorable drug similarity and theoretical pharmacokinetic parameters according to in silico methods. The antiproliferative effect of the target compound on the glioblastoma cell line U-87 MG was evaluated, showing dose-dependent effectiveness. Furthermore, this study investigates the molecular docking of the novel compound with key glioblastoma-associated targets, revealing its potential as a multi-target therapeutic agent. The compound demonstrates strong binding affinity and inhibitory potential against VEGFR-2, VEGFR-1, and PI3K, and shows significant activity in apoptotic pathways through Caspase-3 and BCL-2. These results suggest its potential to disrupt tumor growth, angiogenesis, and cell proliferation. Overall, the benzoxazole-conjugated pyrrolotriazinone hybrid structure shows promise for glioblastoma treatment and could represent a significant step forward in the design of new drug candidates in the future.