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. 2023 Mar 22;124(5):701–715. doi: 10.1002/jcb.30397

Table 1.

List of top ranked compounds and their molecular interaction patterns with DdRp of MPXV.

Compound name PubChem id Binding energy (kcal/mol) 3D image Molecular interactions
Lumacaftor 16678941 −11.7 graphic file with name JCB-124-701-g009.jpg

Hydrogen bond: LEU837 (2.91 Å), TYR1179 (2.29 Å)

Hydrophobic bond: TYR787 (3.43 Å), TYR826 (3.44, 3.88 Å), ILE820 (3.82 Å), PHE824 (3.54, 3.72 Å), PHE884 (3.57, 3.69 Å), ALA833 (3.77 Å)

Pi−Pi stacking: TYR826 (4.21 Å), TYR1179 (4.14 Å)
Conivaptan 151171 −11.7 graphic file with name JCB-124-701-g005.jpg

Hydrogen bond: LEU837 (3.57 Å)

Hydrophobic bond: PRO797 (3.44 Å), ILE820 (3.74, 3.89 Å), PHE824 (3.45 Å), PHE884 (3.83 Å), LEU837 (3.55 Å), ASN881 (3.50 Å), ASP1176 (3.67 Å), TYR1179 (3.76 Å)

Pi−Pi stacking: TYR1179 (5.17 Å)
Betulinic acid 64971 −11.6 graphic file with name JCB-124-701-g008.jpg

Hydrogen bond: LEU837 (2.18, 3.37 Å)

Hydrophobic bond: TYR787 (3.37, 3.60, 3.60, 3.96 Å)

PHE824 (3.89 Å), PHE884 (3.41, 3.49 Å), TYR826 (3.60, 3.69, 3.90 Å), TYR1179 (3.32, 3.55, 3.61, 3.76, 3.79 Å), LEU837 (3.60 Å), LEU1168 (3.21 Å), ASP1176 (3.72 Å)
Fluspirilene 3396 −11.3 graphic file with name JCB-124-701-g010.jpg

Hydrogen bond: ASP1176 (2.36 Å), GLN1180 (2.34 Å)

Hydrophobic bond: TYR787 (3.61, 3.76 Å), TYR1179 (3.73 Å), PHE824 (3.83 Å), PHE884 (3.95 Å), LEU837 (3.70 Å)

Pi−Pi stacking: TYR787 (4.25 Å), TYR1179 (3.78 Å)
Imatinib 5291 −11.2 graphic file with name JCB-124-701-g002.jpg

Hydrogen bond: ASP1176 (2.45, 3.19 Å)

Hydrophobic bond: TYR787 (3.82 Å), TYR826 (3.84 Å), ASP1176 (3.40 Å)

Pi−Pi stacking: TYR787(4.05 Å), TYR1179 (4.22, 4.57 Å), PHE884 (4.94 Å)

Abbreviations: DdRp, DNA‐dependent RNA polymerase; Mpox virus, monkeypox virus.