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. 2021 Jan 7;1230:129891. doi: 10.1016/j.molstruc.2021.129891

Table 1.

Screening of drugs by molecular docking studies with Mpro and ACE2 receptor.

PUBCHEM CID Compound Name MW (g/mol) Molecular Formula Docking Score (kcal/mol)
Main protease ACE2-receptor
2791 Chloroquine 319.90 C18H26ClN3 −5.9 −7.5
6475 Chlorphenoxamine 303.80 C18H22ClNO −6.1 −6.7
2726 Chlorpromazine 318.90 C17H19ClN2S −6.3 −6.0
2801 Clomipramine 314.90 C19H23ClN2 −5.9 −6.9
5,284,550 Dosulepin 295.40 C19H21NS −6.5 −6.8
60,877 Emtricitabine 247.25 C8H10FN3O3S −5.8 −6.7
3461 Gemcitabin 263.20 C9H11F2N3O4 −6.2 −6.5
3652 Hydroxychloroquine 335.90 C18H26ClN3O −6.3 −7.3
3658 Hydroxyzine 374.90 C21H27ClN2O2 −6.6 −6.9
60,825 Lamivudin 229.26 C8H11N3O3S −5.7 −6.5
104,762 Mizoribine 259.22 C9H13N3O6 −6.4 −6.7
4756 Phenazopyridine 213.24 C11H11N5 −6.4 −6.7
4927 Promethazine 284.40 C17H20N2S −6.0 −6.5
37,542 Ribavirin 244.20 C8H12N4O5 −6.2 −6.5
5568 Triflupromazine 352.40 C18H19F3N2S −7.0 −7.1
35,370 Zidovudine 267.24 C10H13N5O4 −6.6 −6.6