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. Author manuscript; available in PMC: 2023 Mar 1.
Published in final edited form as: Bioorg Chem. 2022 Jan 31;120:105649. doi: 10.1016/j.bioorg.2022.105649

Table 1.

Docking scores (Kcal·mol−1) of the chalcones against the ZIKV NS2B-NS3 protease and the NS5 RdRp. Values were obtained using Autodock Vina [29] software.

docking score (Kcal·mol−1)
compound NS2B-NS3 Protease NS5 RdRp
Allosteric pocket* Catalytic site§ N-pocket
4-HD −8.0 −6.5 −3.1
XA −7.6 −7.0 −3.8
XA-E −8.0 −7.2 −4.4

crystallographic structures: PDB ID

*

5GXJ;

§

5YOD;

5TFR