Research Article
Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds
Table 3
Docking binding energy (kcal/mol) of the tested compounds against Mpro (PDB ID: 5R84).
| Serial | Compounds | Name | RMSD value (Å) | Docking score (kcal/mol) | No. of H-bonds | No. of hydrophobic bonds |
| 1 | GWS | | 0.56 | −6.51 | 3 | 3 | 2 | 68 | Ramelteon | 1.45 | −6.49 | 2 | 3 | 3 | 163 | Rolipram | 1.68 | −5.64 | 1 | 2 | 4 | 169 | Venlafaxine hydrochloride | 1.20 | −5.98 | 1 | 3 | 5 | 224 | Prilocaine | 1.19 | −6.05 | 2 | 4 | 6 | 286 | Gemfibrozil | 1.29 | −6.23 | 3 | 6 | 7 | 325 | Lomustine | 1.11 | −5.98 | 2 | 2 | 8 | 339 | Nefiracetam | 1.23 | −6.12 | 2 | 5 | 9 | 400 | Aminoglutethimide | 1.13 | −5.73 | 0 | 2 | 10 | 419 | S-(+)-Rolipram | 0.91 | −6.35 | 1 | 3 | 11 | 497 | Piperine | 0.89 | −6.23 | 1 | 3 | 12 | 552 | Ciclopirox | 1.56 | −5.65 | 2 | 0 | 13 | 675 | Mepivacaine hydrochloride | 0.78 | −6.05 | 2 | 3 | 14 | 686 | Meptazinol hydrochloride | 1.11 | −5.78 | 0 | 3 | 15 | 829 | Hyoscyamine | 1.40 | −6.15 | 1 | 3 | 16 | 854 | Desvenlafaxine | 1.23 | −5.64 | 2 | 2 | 17 | 911 | Cyclandelate | 1.38 | −6.89 | 3 | 6 | 18 | 1113 | Hexylresorcinol | 0.67 | −5.80 | 1 | 3 | 19 | 1186 | Loxoprofen | 0.88 | −6.40 | 2 | 1 | 20 | 2296 | 3-n-Butylphathlide | 0.85 | −5.64 | 0 | 3 | 21 | 2325 | Mepivacaine | 0.85 | −6.19 | 2 | 5 | 22 | 2334 | Tiletamine Hydrochloride | 1.09 | −5.80 | 0 | 3 | 23 | 2340 | Fenipentol | 0.95 | −5.78 | 1 | 0 | 24 | 2351 | Ropivacaine | 1.36 | −6.38 | 2 | 5 | 25 | 2384 | Tasimelteon | 0.89 | −6.45 | 2 | 8 | 26 | 2395 | Venlafaxine | 1.41 | −6.44 | 2 | 3 | 27 | 2553 | Amylmetacresol | 1.25 | −5.66 | 1 | 2 | 28 | 2840 | Levobupivacaine | 0.75 | −6.65 | 3 | 7 | 29 | 2865 | Atropine | 1.36 | −6.01 | 1 | 3 | 30 | 2901 | Homosalate | 0.89 | −5.36 | 0 | 6 |
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The bold values indicate that the number is based on the number of compounds.
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