DOCKING STUDIES AND ADMET PROPERTIES OF 1,3,4-OXADIAZOLE-BEARING PYRIMIDINE–PYRAZINE DERIVATIVES

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The 1a-1j series of 1,3,4-oxadiazole-bearing pyrimidine-pyrazine derivatives were evaluated for their
ability to interact with the estrogen receptor alpha (ERα) ligand-binding domain. Using structure-
based docking simulations (PDB ID: 3ERT), these compounds demonstrated moderate affinity, with
compound 1f showing the best docking score (–7.79 kcal/mol). The series adopted a distinct binding
pose centered on polar interactions with residues Lys529 and Cys530, differing from the canonical
binding mode of known antagonists. These results provide molecular insights into their potential as
ERα antagonists and highlight the need for further optimization to enhance binding affinity and
therapeutic relevance in breast cancer treatment.