Skip to main content
. 2022 Dec 21;13(1):355–369. doi: 10.1039/d2ra04836a

Type of interactions between amino acids of NS5 and ligands 1–12.

Compounds Interacting amino acids Type of interactions
Atenolol (1) His110, Glu149, Asp146 Aromatic hydrogen,
Phe133 Aromatic hydrogen π–π interaction
Itopride hydrochloride (2) Glu149 Hydrogen bonding, aromatic hydrogen interactions
Scopolamine hydrobromide trihydrate (3) Glu111, Glu149 H-bond
His110 π-cation
Phloridzin (4) Val 132, Gly81, Cys82, Trp87, Ser56 Aliphatic H-bond
Glu149 Aliphatic H-bond, aromatic hydrogen interactions
Cefadroxil monohydrate (5) His110 H-bond, π–π stacking
Glu111, Glu149 Aromatic hydrogen interaction
Diclofenac sodium (6) Glu111, Gly106, His110 H-bond,
Asp131 Aromatic H-bond
Epinephrine bitartrate/adrenaline bitartrate (7) Glu149, Thr104, Asp79, Gly 86 H-bond
Trp87 Aromatic hydrogen interaction
Cloxacillin (8) Glu149 H-bond
Levosulpiride (9) His110 H-bond and π cation
Cinitapride (10) Phe133 π–π stacking
His110, Asp148, Glu149 Aromatic hydrogen interaction
Boldine (11) Asp131, Glu149 H-bond linkages and aromatic hydrogen
Neohesperidin dihydrochalcone (12) Phe133 π–π stacking
Gly81, Trp87, Lys105, Arg163, Glu149 H-bond interaction