Table 2.
Fullfitness score, Swissdock score, binding energy, number of hydrogen bonds of 45 ligands, and quinine with the methyltransferase (1R6A) protein of DENV-2
| Chembl id | Fullfitness score | Swissdock score, estimated ΔG | Autodock score | Number of hydrogen bonds | Interacting hydrogen bonds with receptor (H bonds lowest distance (A˚) |
|---|---|---|---|---|---|
| CHEMBL76426 | − 1233.15 | − 7.27 | − 7.8 | 4 | VAL132, VAL130(1.97947), ASP146, ASP146 |
| CHEMBL66466 | − 1227.77 | − 7.52 | − 8.8 | 4 | ARG84, GLY85, GLY86(2.04889), GLY81 |
| CHEMBL50226 | − 1232.82 | − 7.98 | − 7.4 | 1 | ILE147(3.52173) |
| CHEMBL186141 | − 1226.9 | − 8.46 | − 7.3 | 3 | LYS22, LYS29,SER150(2.04726) |
| CHEMBL221018 | − 1207.63 | − 7.63 | − 8.6 | 1 | GLY106 (1.86584) |
| CHEMBL228072 | − 1259.35 | − 7.68 | − 5.7 | 2 | GLU149 |
| CHEMBL228444 | − 806.98 | − 8.05 | − 6.9 | 3 | LYS61, GLU217(2.32568), SER211 |
| CHEMBL252106 | − 1224.66 | − 6.86 | − 7.1 | 6 | SER56, ARG84, ARG84(1.84478), ASP146, CYS82 |
| CHEMBL254379 | − 1189.06 | − 6.71 | − 7.3 | 3 | GLU111(2.14652), HIS110,GLU149 |
| CHEMBL376820 | − 1206.58 | − 8.17 | − 8.9 | 3 | ARG84(2.51466), VAL130, GLY81 |
| CHEMBL398663 | − 1235.05 | − 7.84 | − 7.7 | 4 | LYS105(2.71234), GLY81, THR104, ASP131 |
| CHEMBL437602 | − 1205.74 | − 6.79 | − 8 | 5 | LYS105, GLY81(2.30979), GLY81, THR104, VAL130 |
| CHEMBL455667 | − 1264.18 | − 8.48 | − 7.3 | 5 | ARG57, ARG84, ARG84(2.09071), GLY85, SER56 |
| CHEMBL455859 | − 1247.43 | − 7.44 | − 5.5 | 1 | GLY81(2.22948) |
| CHEMBL456521 | − 1037.73 | − 7.52 | − 6.7 | 2 | HIS110, GLU111(1.82497) |
| CHEMBL458402 | − 1251.24 | − 8.6 | − 6.3 | 0 | |
| CHEMBL459266 | − 1276.82 | − 7.44 | − 5.8 | 2 | HIS110, CYS82(2.31348) |
| CHEMBL463288 | − 1213.6 | − 7.4 | − 8.3 | 2 | LYS105, LYS105(2.43449) |
| CHEMBL464204 | − 1244.13 | − 7.4 | − 7.5 | 0 | |
| CHEMBL464984 | − 1289.71 | − 6.99 | − 5.8 | 0 | |
| CHEMBL465589 | − 1216.65 | − 7.29 | − 7.1 | 1 | HIS110(2.7944) |
| CHEMBL470287 | − 1243.59 | − 7.28 | − 8.1 | 1 | HIS110(2.10793) |
| CHEMBL480287 | − 1226.91 | − 7.46 | − 8.8 | 4 | ARG84,GLU111, CYS82(1.86454),GLY83 |
| CHEMBL491590 | − 1261.97 | − 7.69 | − 6.7 | 5 | GLY86,LYS105(2.19763), LYS181, ASP146,SER56 |
| CHEMBL491618 | − 1197.72 | − 7.44 | − 8.4 | 4 | SER56, GLY58, LYS181(1.78143) |
| CHEMBL494659 | − 1194.01 | − 7.04 | − 8.6 | 1 | HIS110(2.31663) |
| CHEMBL507166 | − 1207.41 | − 7.23 | − 7.9 | 3 | HIS110, GLU111(2.5677), GLY83 |
| CHEMBL507602 | − 1242.3 | − 7.97 | − 8.3 | 5 | LYS105, HIS110(2.05439), GLU111, VAL132,ASP131 |
| CHEMBL508227 | − 1175.05 | − 7.99 | − 8.2 | 0 | |
| CHEMBL517824 | − 1145.5 | − 7.84 | − 7.1 | 1 | GLY148(2.24194) |
| CHEMBL529216 | − 1254.96 | − 6.97 | − 7.6 | 2 | GLY106, GLY148(2.19282) |
| CHEMBL551178 | − 1194.56 | − 7.82 | − 7.9 | 1 | ASP146(2.23994) |
| CHEMBL1080254 | − 1224.47 | − 7.18 | − 8 | 3 | LYS105, GLY106(1.8507), GLU111 |
| CHEMBL1096774 | − 1207.48 | − 7.59 | − 7.1 | 5 | SER56(2.44427), GLY86, TRP87, GLY58, TRP87 |
| CHEMBL1097083 | − 1194.9 | − 6.95 | − 7.6 | 0 | |
| CHEMBL1775032 | − 1236.68 | − 8.08 | − 7 | 1 | GLY148(2.39281) |
| CHEMBL1802154 | − 1219.53 | − 7.33 | − 8.4 | 3 | ARG84(1.85471), ARG84, ARG84 |
| CHEMBL2011511 | − 1214.8 | − 7.71 | − 7.9 | 5 | ARG84, GLY85, GLY86(2.10349), CYS82 |
| CHEMBL2074598 | − 1310.09 | − 7.49 | − 7.8 | 2 | LYS61, HIS110(2.78337) |
| CHEMBL2160181 | − 1258.4 | − 6.79 | − 7 | 2 | VAL132(2.24169), VAL130 |
| CHEMBL2269422 | − 1006.44 | − 7.95 | − 7.5 | 5 | SER56, LYS61(1.8472), GLY86, GLU111, TYR219 |
| CHEMBL2333391 | − 1240.47 | − 7.63 | − 8.6 | 4 | ARG84, ARG84, ARG84(1.74675), GLY81 |
| CHEMBL2386525 | − 1221.78 | − 7.32 | − 8.2 | 0 | |
| CHEMBL2414199 | − 1201.84 | − 6.93 | − 7.3 | 6 | LYS61, LYS61,ARG84(1.90237), ARG84, ARG84, SER56 |
| Quinine | − 1192.5 | − 7.91 | − 7.4 | 0 |