Molecular Analysis and Modeling of Hepatitis E Virus Helicase and Identification of Novel Inhibitors by Virtual Screening

Table 1

Molecular docking parameters of the selected compounds binding affinity with the modeled HEV-helicase.

No.	Compounds (PubChem ID)	AD Vina (Kcal/mol)	GOLD Score	X-Score (Kcal/mol)	Hydrogen bonds	Range (Å)
1	BTB07890	-7.3	86.09	-9.40	Gly16, Ser17, Gly18	1.7-2.25
2	JFD02650	-8.9	80.15	-9.05	Gly13, Gly16, Ser17, Gly91, Arg125	2-2.4
3	CDO7424	-6.9	87.33	-8.77	Gly16, Ser17, Gly18	1.7-3.1
4	SPB07861	-8.0	83.24	-9.08	Gly13, Gly16, Gly91, Arg214	1.3-2.2
5	HTS03126	-8.8	80.63	-8.56	Gly16, Ser17, Arg125	1.2
6	RDR03130	-7.7	85.27	-7.06	Gly16, Ser17, Arg125, Thr185, Arg214	1.4-2.8
7	HTS11136	-7.0	82.08	-8.34	Gly16, Ser17, Gly18, Gly91, Arg214	1.5-2.4
8	JFD02375	-8.2	83.29	-8.45	Gly16, Ser17, Glu68, Arg214	1.6-3.1
9	KM07751	-8.3	80.57	-9.44	Gly16, Ser17, Arg214	1.2-1.9
10	RJC03167	-7.6	81.82	-8.70	Gly16, Ser17, Arg125	1.8-2.2