Table 4.
Free binding energies of studied isoflavonoids and ligand to coronavirus Mpro and amino acid residues involved in H. bonds and hydrophobic interaction.
| Comp. | Binding Energy (kcal mol−1) | No. of H. Bonds | Involved Amino Acid Residues |
Amino Acid Residues Involved in Hydrophobic Interaction |
|---|---|---|---|---|
| 1 | −37.38 | 1 | Glu166 | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 2 | −35.91 | 1 | Phe140 | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 3 | −36.08 | 1 | Glu166 | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 4 | −37.99 | 1 | Glu166 | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 5 | −38.45 | 2 | Thr190, Leu141 | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 6 | −41.41 | 1 | Glu166 | Phe140, Leu141, Asn142, His163, Tyr54, Glu166 |
| 7 | −40.11 | 1 | Glu166 | Phe140, His172, Glu166, His163, His164, Gln189 |
| 8 | −42.73 | 3 | Glu166, Cys145, His163 | Phe140, Leu141, Glu166, His163, His164, Gln189 |
| 9 | −33.98 | 1 | Phe140. | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 10 | −35.25 | 2 | Glu166, Phe140. | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 11 | −32.19 | 1 | Glu 166 | Phe140, Leu141, Gln189, His41, Tyr54, Glu166 |
| 12 | −41.55 | 3 | Gln192, His41, Arg188 | Glu166, Met 165, Gln192, His41, His164, His172 |
| 13 | −40.51 | 1 | Glu 166 | Met 165, Cys145, His41, Asn142, Glu166 |
| 14 | −39.89 | 1 | Glu 166 | His163, Met 165, Cys145, His41, Glu189, Glu166 |
| 15 | −37.34 | 1 | Glu166 | Phe140, Met 165, Asp187, His41, Glu189, Glu166 |
| 16 | −39.05 | 6 | Glu166, Cys145, Thr26 | Glu166, Cys145, Thr26, His41, Met 165, Glu189, Leu27 |
| 17 | −40.60 | 1 | Gly143 | Glu166, Cys145, Thr26, His4, Met 165, Gln189, Gln192 |
| 18 | −35.58 | 0 | 0 | Glu166, Phe140, Gly143, Asp187, Met 165, Gln189 |
| 19 | −37.26 | 0 | 0 | Glu166, Phe140, Cys145, Asp142, Met 165, Gln189 |
| 20 | −34.97 | 1 | Glu 166 | Phe140, Gln189, His41, Ser144, Tyr54, Glu166 |
| 21 | −38.42 | 1 | Phe140 | Phe140, Leu141, Gln189, His41, Met165, Leu140, Glu166 |
| 22 | −40.14 | 1 | Phe140 | Phe140, Leu141, Gln189, His164, Met165, Leu140, Glu166 |
| 23 | −40.24 | 0 | 0 | Glu166, Phe140, Leu141, Gln189, His41, Met165, Leu140 |
| 24 | −38.90 | 2 | Phe140, Glu166 | Glu166, Phe140, Leu141, Gln189, His164, Met165, Leu140, Cys145 |
| 25 | −34.43 | 2 | Phe140, Glu166 | Glu166, Phe140, His41, Gln189, His164, Met165, Cys145 |
| 26 | −36.39 | 1 | Phe140 | Glu166, Phe140, His41, Gln189, His164, Met165 |
| 27 | −38.58 | 3 | Gly143, Cys145, Thr26 | Glu166, Gly143, Gln189, Cys145, Thr26, Met165 |
| 28 | −47.62 | 1 | His41 | Glu166, Phe140, His41, Gln189, His164, Met165, Cys145, Leu141 |
| 29 | −49.64 | 3 | Glu166, Tyr54, Asp187 | Phe140, Gln189, His172, Met165, Tyr54, Asp187, Leu167, Glu166 |
| 30 | −48.39 | 3 | Glu166, Tyr54, Asp187 | His41, Gln189, His163, Met165, Tyr54, Asp187, Leu167, Glu166 |
| 31 | −48.32 | 1 | Glu 166 | Phe140, Gln189, His41, Met165, Tyr54, Glu166 |
| 32 | −38.31 | 1 | Cys145 | Gln189, His41, Met165, Cys145, Glu166 |
| 33 | −43.52 | 2 | Gln189, Gly143 | Met165, Gln189, Gly143, Glu166 |
| 34 | −45.48 | 2 | Glu166, Cys145 | Glu166, Phe140, His41, Gln189, His164, Met165, Cys145 |
| 35 | −41.38 | 1 | Gly143 | Glu166, Gly143, Leu107, Gln192, His164, Met165, Cys145 |
| 36 | −42.29 | 4 | His164, Cys145, Ser144, Leu141 | Gln189, His172, Met165, Glu166 His164, Cys145, Ser144, Leu141 |
| 37 | −48.13 | 4 | Met165, Thr190, His41, Cys145 | Glu166, Met165, Thr190, His41, Cys145, Gln189 |
| 38 | −43.30 | 1 | Glu 166 | Gln189, His163, Met165, Ser144, Glu166, Leu167 |
| 39 | −38.05 | 4 | Glu166, Cys145 | Glu166, Cys145, Met165, Asn142 |
| 40 | −36.12 | 2 | Glu166, His163 | Glu166, His163, Phe140, Met165 |
| 41 | −38.22 | 3 | Gln189, Asp187, Tyr54 | Gln189, Met165, His163, Glu166 |
| 42 | −37.17 | 1 | Glu166 | Glu166, Leu141, Gln189, Gly143 |
| 43 | −35.41 | 1 | Asp187 | Glu166, Leu141, Met165, Ser144 |
| 44 | −36.62 | 1 | Glu166 | Gln189, Met165, His172, Glu166, His163 |
| 45 | −40.48 | 4 | Ser144, Cys145, Thr26, Gly143 | Cys145, Thr26, His163, Met165, Asn142 |
| 46 | −40.84 | 1 | His163 | Glu166, His163, Phe140, Met165 |
| 47 | −35.39 | 1 | Glu166 | Glu166, Asn142, His164, Met165 |
| 48 | −40.40 | 1 | His163 | Glu166, Leu141, Met165, Gln189 |
| 49 | −43.83 | 4 | Glu166, Cys145, His41 | Glu166, Cys145, His41, Met165, Asn142, Leu141 |
| 50 | −43.91 | 1 | Glu166 | Glu166, Leu141, Met165, Gln189 |
| 51 | −46.15 | 2 | Glu166 | Glu166, Ser144, Gln189, His41 |
| 52 | −41.20 | 1 | Glu166 | Glu166, Leu141, Met165, Gln189, Asn142 |
| 53 | −46.90 | 2 | Glu166, Phe140 | Glu166, Gln189, Leu141, Met165, His172, Phe140 |
| 54 | −50.79 | 1 | Glu166 | Glu166, Gln189, Leu141, Met165, His172 |
| 55 | −40.56 | 1 | Thr26 | Asn142, Glu166, Asn142, Leu141 |
| 56 | −48.29 | 3 | Glu166, His41 | Glu166, His41, Met165, Asn142, His164 |
| 57 | −49.89 | 2 | Gly143, Arg188 | Glu166, Gln189, Leu141, Met165, His163 |
| 58 | −42.63 | 2 | Glu166, Leu141 | Glu166, Gln189, Leu141, Met165, His172 |
| 59 | −48.11 | 2 | Gly143, Leu141 | Glu166, Gln189, Met165, |
| N3 (Co-crystallized ligand) | −62.84 | 4 | Gln189, Tyr54, Asp142, Asp187. | Phe140, Glu166, His172, Thr190, Gln189, Tyr54, Asp142, Asp187. |