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. 2020 Sep 15;8:170433–170451. doi: 10.1109/ACCESS.2020.3024238

TABLE 8. DTI Prediction Results of FDA Approved Antiviral Drugs RdRp of SARS-CoV-2.

Smal Molecule SMILES forma Predicted Inline graphic in nM Clinical approved Dose
Sirolimu CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC 8.13 Clincal trials, [19] 2 mg / day
Ivermectin CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O 9.94 [48] 15 mg/day
Methylprednisolone [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C 11.26 Clincal trials 60 mg/day
Abacavir (sulfate) OS(O)(=O)=O.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1.NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1 16.92 300 mg twice /day
Rifaximi CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21 20.03 550 mg three / day
Ritonavi CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1 23.26 [55][56] 50 to 100 mg twice/day
Metoprolol Tartrate [H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.COCCC1=CC=C(OCC(O)CNC(C)C)C=C1.COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 28.06 160 mg/day
Digoxi [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 32.01 0.1 mg /day
Atazanavir COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C 35.67 200 mg / day
Ciclesonid CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6 36.27 Clinical trials 1.6 mg /day
Dexamethason [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C 38.02 47.59 mg/day
N-Acetyl-beta- D-glucosamine CC(=O)NC1C(C(C(OC1O)CO)O)O 39.89 Clinical trials 4170 mg/day
Daclatasvir COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C 42.23 Clinical trials. [50] 60 mg/ day
Rifabutin CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O 49.12 60 mg/day
Remdesivir CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1 51.13 [51] 400 mg / day
Lopinavir CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1 53.04 [55][56] 800 mg/day
Chloroquine CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl 58.21 [58] 500 mg / week
Leflunomide CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F 62.75 Clinical trials. [50], [59]
Hydroxychloroquine CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO 69.21 [58] 400 mg/day