Table 2.

Prediction of the relative binding affinity between ouabain and the binding pockets of non-structural ZIKV proteins. The third, fourth, and fifth columns comprise the score obtained in the molecular docking step, free energy of binding (in kcal/mol) obtained by the MM/PPBSA method, and binding enthalpy (in kcal/mol), respectively.

Molecular target	Binding site (BS)	Edocking	∆Gbind	∆Hbind
NS3-Helicase	0	17.94	− 1.92 ± 0.65	− 90.55 ± 10.35
	1	24.03	− 4.16 ± 0.58	− 109.93 ± 11.09
	2	17.21	− 0.71 ± 0.46	− 83.80 ± 13.94
	3	17.01	− 4.44 ± 0.60	− 94.55 ± 12.07
	4	22.78	− 2.18 ± 0.37	− 89.79 ± 13.31
	5	20.77	− 9.48 ± 0.44	− 117.30 ± 10.32
	6	18.89	− 1.90 ± 0.56	− 86.59 ± 9.08
	7	24.04	− 5.54 ± 0.55	− 106.66 ± 8.16
	8	19.76	− 0.92 ± 0.57	− 85.86 ± 14.28
	9	19.23	− 5.11 ± 0.35	− 94.61 ± 14.57
NS5-Mtase	0	25.63	− 4.79 ± 0.52	− 116.68 ± 13.97
	1	27.09	− 0.95 ± 0.35	− 76.64 ± 12.62
NS5-RdRp	0	–	–	–
	1	17.38	− 10.58 ± 0.77	− 121.76 ± 14.21