In silico design and pharmacokinetics investigation of some novel hepatitis C virus NS5B inhibitors: pharmacoinformatics approach

Bulletin of the National Research Centre

Table 2 The natures of interactions intricate in the template (molecule 1), new molecule (1c), and Sofosbuvir (R)

Compound	Ligand	Receptor	Interaction	Distance
1	NH	TYR195	H-donor	2.21
	NH	TYR195	H-donor	2.16
	NH	TYR448	H-donor	1.96
	OH	MET414	H-donor	3.05
	HO	TYR415	H-acceptor	2.32
	OH	CYS366	H-donor	3.11
	HO	TYR415	H-acceptor	2.13
	O	ARG200	H-acceptor	2.25
	O	ASN316	H-acceptor	1.54
	N	ASN316	H-acceptor	2.57
	6-ring	CYS366	π-Sulfur	5.62
	5-ring	CYS366	π-Alkyl	4.13
	5-ring	PHE193	π–π Stacked	6.00
1c	NH	TYR195	H-donor	2.23
	NH	TYR195	H-donor	2.18
	NH	TYR448	H-donor	1.96
	O	ARG200	H-acceptor	2.25
	O	ASN316	H-acceptor	1.58
	N	ASN316	H-acceptor	2.73
	OH	MET414	H-donor	2.80
	OH	TYR415	H-donor	2.18
	HO	TYR415	H-acceptor	2.00
	HO	TYR415	H-acceptor	2.21
	OH	CYS366	H-donor	2.35
	H	CYS366	Carbon–hydrogen bond	2.35
	6-ring	CYS366	π-Sulfur	5.61
	5-ring	CYS366	π-Alkyl	4.04
R	O	TYR415	H-acceptor	1.72
	NH	TYR415	H-donor	2.51
	HO	ARG200	H-acceptor	2.67
	HO	GLY192	H-acceptor	1.82
	OH	ASN316	H-donor	1.95
	O	TYR448	Van der Waals	2.69
	CH	TYR195	Carbon–hydrogen bond	2.56
	6-ring	TYR195	Amide π-stacked	3.85
	6-ring	M	Alkyl	5.24
	5-ring	PHE193	π–π T-shaped	4.57
	6-ring	CYS366	π-Alkyl	5.13