Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions

Future Journal of Pharmaceutical Sciences

Table 4 In-depth report of the ligand–receptor interaction of new molecule 15 (N15), reference molecule (R) and template molecule (T)

Compound	Ligand		Receptor			Interaction	Distance	Energy (kcal/mol)
N15	C	10	OE2	GLU	493	H—donor	3.37	− 1.2
	C	23	ND1	HIS	293	H—donor	3.61	− 0.9
	O	33	O	MET	485	H—donor	2.90	− 1.7
	N	53	OG	SER	297	H—donor	2.92	− 1.4
	O	32	NH1	ARG	467	H—acceptor	3.03	− 5.7
	O	45	NE1	TRP	501	H—acceptor	3.05	− 1.4
	N	53	OE2	GLU	493	Ionic	3.92	− 0.7
R	C	24	OG1	THR	416	H—donor	3.31	− 0.7
	N	31	OD1	ASP	454	H—donor	3.31	− 3.0
	O	21	NH2	ARG	467	H—acceptor	3.16	− 2.5
	O	22	NH2	ARG	467	H—acceptor	3.02	− 1.8
T	O	11	NH2	ARG	467	H—acceptor	3.30	− 1.1
	5—ring		CB	THR	206	Pi—H	3.88	− 0.8
	6—ring		OG1	THR	206	Pi—H	3.78	− 1.3
	6—ring		NE2	HIS	333	Pi—H	3.68	− 1.2