Table 1.
Compound | Cluster | BE | Poses | Residues involved in H-bonds | IFIE |
---|---|---|---|---|---|
1 | 2 | −5.18 | 141 | Glu166 | −41.4 |
3 | −5.13 | 77 | Gln189 | −67.0 | |
5 | −4.82 | 33 | Thr24, Thr26 | −66.3 | |
2 | 1 | −4.65 | 52 | Thr24, Thr26, Asn142, His163 | −55.0 |
2 | −4.58 | 131 | Thr26, Leu141,Gly143, Ser144, His164 | −64.6 | |
3 | −4.56 | 42 | Leu141, Gly143, Ser144, Cys145, Glu166 | −94.6 | |
3 | 2 | −3.95 | 31 | Thr25, Thr26, Thr45, Ser144 | −86.8 |
7 | −3.87 | 60 | Thr26, Leu141, Gly143, Ser144, Glu166 | −83.3 | |
10 | −3.61 | 37 | Thr24, Thr26, Leu141, Asn142, Gly143 | −58.7 | |
4 | 1 | −6.64 | 193 | No H-bonds | −72.9 |
2 | −6.46 | 25 | No H-bonds | −73.1 | |
4 | −5.74 | 18 | Glu166 | −83.9 | |
5 | 1 | −3.49 | 85 | Glu166 | −25.9 |
2 | −3.46 | 94 | Leu141, Gly143, Ser144 | −50.5 | |
3 | −3.38 | 77 | Glu166, Gln189 | −19.5 | |
6 | 1 | −3.12 | 62 | Leu141, Gly143, His163, Glu166 | −112.0 |
2 | −2.81 | 41 | Asn142, Glu166 | −95.0 | |
3 | −2.76 | 69 | Thr24, Thr26, Cys44, Thr45, Ser46 | −57.4 | |
7 | 1 | −4.25 | 181 | No H-bonds | −35.7 |
2 | −4.17 | 50 | No H-bonds | −37.1 | |
3 | −3.99 | 25 | No H-bonds | −30.6 | |
8 | 2 | −4.39 | 28 | Glu166, His172 | −105.1 |
3 | −4.11 | 22 | Glu166 | −94.7 | |
10 | −3.83 | 57 | Thr26, Phe140, Gly143, Glu166 | −66.5 | |
9 | 1 | −4.95 | 28 | Thr26, Gln189 | −108.2 |
3 | −4.78 | 24 | His41, Asn142, His164, Glu166, Gln189 | −92.3 | |
6 | −4.02 | 30 | Gly143, Glu166, Gln189 | −136.5 | |
10 | 2 | −4.58 | 67 | Asn142, His164, Glu166, Gln189 | −106.1 |
9 | −3.85 | 25 | Thr26, Gly143, Gln189 | −77.3 | |
14 | −3.67 | 24 | Thr26, Gly143, His164 | −75.1 | |
11 | 1 | −4.33 | 36 | His164, Glu166 | −97.0 |
2 | −4.28 | 40 | Asn142, His164, Glu166, Gln189 | −63.7 | |
5 | −3.81 | 40 | Thr26, Gly143, Gln189 | −72.5 | |
12 | 1 | −5.41 | 37 | Gly143, Glu166, Gln189, Thr190 | −111.0 |
2 | −5.11 | 42 | Asn142, Glu166 | −119.0 | |
3 | −4.87 | 29 | Asn142, Gly143, Glu166, Gln189 | −107.1 |
The created 256 poses were clustered based on their structural similarity, and each cluster was ranked in the order of BE between Mpro and each compound from Moringa oleifera. We selected three clusters with the largest number of poses, and the total inter fragment interaction energy (IFIE: kcal/mol) between each compound and all Mpro residues was evaluated using the FMO method. These values are listed in the last column.