September 30, 2025MoleculesOpen Access

Structural Basis for D3/D4-Selective Antagonism of Piperazinylalkyl Pyrazole/Isoxazole Analogs

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Key structural determinants for D3 and D4 receptor selectivity were identified in the study.
Robust correlation coefficients (r2) of 0.960 for D2, 0.912 for D3, and 0.946 for D4 indicate strong predictive models.
Molecular docking studies revealed how non-conserved residues affect binding affinity for the receptors.
Findings suggest possible rational design strategies for next-generation subtype-selective antagonists.

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Analysis demonstrates enhanced selectivity of piperazinylalkyl analogs for dopamine receptors, suggesting new therapeutic avenues.

Choi et al. (2025) studied this question.

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