Table 1.
Survey of the current studies on the discovery and/or repurposing of approved drugs for the inhibition of SARs-COV-2 RdRp.
| Method | Protein target | Ligand library | # Output | Author |
|---|---|---|---|---|
| Extension reactions | None | 6 FDA approved antiviral agents | 6 | Chien et al.4 |
| Extension reactions, exonuclease reactions | None | Sofosbuvir | 1 | Jockusch et al.2 |
| Extension reactions | None | Oligonucleotides purchased from DNA Technologies | 3 | Ju et al.5 |
| Therapeutics | 6NUR | 10 Antiviral drugs | 2 | Aftab et al.6 |
| Virtual screening | 6M71 | FDA Approved database of 7922 molecules | 7 | Ahmad et al.7 |
| Virtual screening | 6NUR, 6NUS | 11 Favipiravir analogues | 1 | Aktas et al.8 |
| Docking, ADMET analysis, bioactivity prediction | 6M17 | 113 Quinoline-drugs | 5 | Alexpandi et al.9 |
| Docking | 6NUR | 5 Pharmaceutical drugs | 5 | Al-Masoudi et al.10 |
| Systematic screening, bioassays | 6NUR | 4947 Drugs from DrugBank, ChEMBL, Binding Database | 102 | Ao et al.11 |
| Docking | 5B6O | 16 Antiviral drugs | 4 | Calligari et al.12 |
| Docking | 6M71 | 7 Falvonoid drugs | 2 | da Silva et al.14 |
| Docking | 6M71 | 171 Essential oil components | 3 | da Silva et al.13 |
| Sequence analysis, docking, modeling | 6NUR | 8 Pharmaceutical drugs | 4 | Elfiky15 |
| Virtual screening | 6M71, 7BTF | 65 FDA approved small molecule antiviral drugs | 5 | Indu et al.17 |
| Comprehensive analysis | 7BV2 | 22 FDA approved drugs | 2 | Kandeel et al.18 |
| Docking | Crystal Structure | Carotane sesquiterpenes | 1 | Mohamed et al.19 |
| Docking | 6M71, 7BV2 | 44 Drug candidates | 5 | Parvez et al.20 |
| Virtual screening | 6M71, 6NUR | FDA approved drugs | 1 | Pokhrel et al.21 |
| Docking, free energy calculations | 6NUR | 8 FDA approved drugs | 8 | Ruan et al.22 |
| Modeling | 6YYT | 2924 Compounds from the approved drug database | 1 | Tchesnokov et al.23 |
| Modeling, Docking | Homology Model | FDA Approved drug database | 135 | Wu et al.24 |
| Virtual screening | 384 PDB Structures | 7894 Drug data compounds | 10 | Zhao et al.25 |
| Docking, MD simulation (100 ns) | 6NUR, 6M71, 7BTF | 76 Perscription drugs | 4 | Ahmed et al.26 |
| MD simulation (30 ns) | 6NUR | 3277 Approved drugs | 3 | Barage et al.27 |
| Docking, MD simulation (3.99 ns) | 6M71 | 13 Alkaloids from Cryptolepis sanguinolenta | 13 | Borquaye et al.28 |
| MD simulation (100 ns), docking | 7BTF, 6M17 | 29 Bioactive compounds from South African medicinal plants | 4 | Dwarka et al.29 |
| Docking, MD simulation (150 ns) | 7BV2 | MAW-22 (FBDD of the top 5 fragments) | 1 | El Hassab et al.30 |
| Modeling, docking, MD simulation (51 ns) | 6NUR, 7BTF, 6M71 | 30 Drugs against the SARS-CoV-2 RdRp | 15 | Elfiky16 |
| MD simulation (260 ns), modeling, docking | 2XI3 | 7 Pharmaceutical drugs | 4 | Elfiky et al.15 |
| MD simulation (50 ns) | 6M71 | 8 Pharmaceutical drugs | 8 | Elkarhat et al.41 |
| MD simulation (20 ns), docking | 6NUR | A select number of pharmaceutical drugs from the FDA | 18 | Gul et al.31 |
| MD simulation (5.5 ns), docking | 7BV2 | 97 Natural amide-like compounds | 3 | Gutierrez-Villagomez et al.32 |
| Docking, MD simulation (40 ns) | 7BV2 | 12 Species of Clerodendrum | 1 | Kar et al.33 |
| Docking, MD simulation (100 ns) | 6M71 | 617 Source species from Northern South Africa | 5 | Khan et al.34 |
| MD simulation (100 ns) | 6M71 | FDA approved and investigational drug | 2 | Mutlu et al.35 |
| MD simulation (50 ns) | 6M71, 7BV2 | Various libraries of FDA approved drugs, natural products, antiviral compounds, and drug repurposing compounds | 1 | Narayanan et al.36 |
| Docking, MD simulation (10 μs) | 6M71, 6NUR | 8800 Drug structures obtained from DrugBank | 10 | Ribaudo et al.37 |
| Docking, MD simluation (50 ns) | 6M71 | 22 Major bioactive molecules from 10 medicinal plants | 7 | Sharma et al.38 |
| Docking, MD simulation (50 ns) | 6NUR | 12 FDA approved drugs 6 | 6 | Singh et al.39 |