In silico evidence of Remdesivir action in blood coagulation cascade modulation in COVID-19 treatment

Table 5 Binding characteristics of Remdesivir/Factor X complex

Interaction1	Distance (Å)	Bond type
N-18: ALA-190	3.33	Hydrogen bond
N-18: GLY-219	3.44	Hydrogen bond
N-23: GLY-193	2.3	Hydrogen bond
N-23: GLN-192	3.35	Hydrogen bond
O-29: SER-195	2.92	Hydrogen bond
O-29: SER-195	2.29	Hydrogen bond
O-29: SER-214	2.78	Hydrogen bond
O-29: HIS-57	2.92	Hydrogen bond
O-29: HIS-57	2.53	Hydrogen bond
O-30: HIS-57	2.93	Hydrogen bond
Aromatic ring C-3: TRP-215	4.21	Pi-stacking
Aromatic ring C-3: TRP-215	4.03	Pi-stacking
Aromatic ring C-3: TYR-99	5.06	Pi-stacking
Aromatic ring C-3: PHE-174	5.13	Pi-stacking
Aromatic ring C-8: CYS-191 and GLN-192	4.57	Amide pi-stacking
Aromatic ring C-31: CYS-191 and GLN-192	4.31	Amide pi-stacking
Aromatic ring C-8: TRP-215 and GLY-216	4.53	Amide pi-stacking
Aromatic ring C-31: TRP-215 and GLY-216	4.89	Amide pi-stacking
C-2: LYS-96	3.96	Alkyl
C-2: TYR-60	5.05	Pi-alkyl
C-2: PHE-94	5.39	Pi-alkyl
C-2: PHE-94	4.87	Pi-alkyl
Aromatic ring C-8: CYS-220	5.47	Pi-alkyl
Aromatic ring C-31: ALA-190	5.29	Pi-alkyl

¹Remdesivir: Residue. O: Oxygen; N: Nitrogen; C: Carbon; ALA: Alanine; GLY: Glycine; SER: Serine; HIS: Histidine; TRP: Tryptophan; TYR: Tyrosine; PHE: Phenylalanine; CYS: Cysteine; LYS: Lysine.