Synthesis and In Silico Studies of a Novel 1,4-Disubstituted-1,2,3-Triazole-1,3-Oxazole Hybrid System

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Abstract
In this work, we report an efficient synthetic strategy for accessing novel 1,4-disubstituted-1,2,3-triazole-1,3-oxazole hybrids. The synthesis involves a two-step, three-sequence approach: a multicomponent reaction, subsequent oxidation, and the Van Leusen reaction. This operationally simple protocol proceeds under mild reaction conditions and allows the rapid assembly of structurally diverse heterocyclic systems. Three new hybrid molecules were synthesized and structurally characterized. To investigate their biological potential, we performed bioactivity prediction studies using cheminformatics tools. Polo-like kinase 3 (PLK3), a serine/threonine-protein kinase involved in cell cycle regulation and apoptosis, was identified as a potential molecular target, for which docking studies were performed, obtaining good ligand efficiency.

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