Skip to main content

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

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

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