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

Bulletin of the National Research Centre

Table 1 The structures and docking outcomes of the predefined template (molecule 1), new molecules (1a–1c), and Sofosbuvir as reference inhibitors (R)

S/N	Binding score (kcal/mol)	Hbond (kcal/mol)	Hphob (kcal/mol)
1 (T)	− 37.46	− 14.56	− 2.329
1a	− 39.98	− 15.76	− 1.730
1b	− 39.90	− 15.59	− 1.864
1c	− 41.71	− 16.52	− 2.306
R	− 30.34	− 10.54	− 2.954

^HbondHydrogen bond energy, ^Hphobhydrophobic energy in exposing a surface to water