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Table S1 The detailed information of homology models.

Table S2 A summary of the key residues in the binding pockets of biological targets of PD.

Table S3 The consensus scores of compound 1 and oseltamivir for each target.

Table S4 The docking scores of the structural analog of flavonoids binding to COMT.

Figure S1. Amino acid sequence alignment between DAT and LeuTAa (2A65).

Figure S2. Amino acid sequence alignment between DRD2 and 2RH1.

Figure S3. Amino acid sequence alignment between 5-HT1AR and 2RH1.

Figure S4. MolProbity Ramachandran analysis of the DAT model.

Figure S5. MolProbity Ramachandran analysis of the DRD2 model.

Figure S6. MolProbity Ramachandran analysis of the 5-HT1AR model.

Figure S7. The chemical structures of five structural analog of flavonoids.

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