Table 2 Molecular interaction analysis of the top three docking hits and quercetin
SN | Compound ID | Interacting Atom ID and Name (Ligand) | Interacting Atom Name (Protein/Cofactor) | Interaction Energy (kJ mol−1) | InteractionDist. (Å) |
|---|---|---|---|---|---|
1 | CID5281604 | 5(O) | O(Phe369) | −2.43 | 3.04 |
| 5(O) | N(Val352) | −1.71 | 3.26 | |
4(O) | OD2(Asp382) | −2.5 | 2.97 | ||
4(O) | NE1(Trp346) | −0.18 | 3.54 | ||
4(O) | OH(Tyr347) | −2.5 | 3.0 | ||
4(O) | OH(Tyr373) | −2.5 | 2.77 | ||
8(O) | N(HEM) | −2.5 | 3.10 | ||
8(O) | N(HEM) | −2.5 | 2.87 | ||
2 | CID5315126 | 3(O) | NE1(Trp346) | −0.02 | 3.59 |
| 3(O) | OH(Tyr347) | −2.5 | 3.06 | |
3(O) | OH(Tyr373) | −2.11 | 2.55 | ||
3(O) | OD2(Asp282) | −2.5 | 3.07 | ||
1(O) | OD1(Asp382) | −2.5 | 2.65 | ||
1(O) | NH2(Arg388) | −1.1 | 3.26 | ||
1(O) | NH1(Arg388) | −1.78 | 3.10 | ||
6(O) | O(Pro350) | −1.98 | 2.54 | ||
6(O) | N(Gly371) | −0.88 | 2.77 | ||
2(O) | O(HEM) | −2.5 | 2.60 | ||
4(O) | N(HEM) | −1.03 | 3.39 | ||
3 | CID9818879 | 4(O) | OD1(Asp382) | −2.0 | 3.07 |
| 4(O) | OD2(Asp382) | −1.7 | 3.09 | |
5(O) | OD1(Asp382) | −2.5 | 3.10 | ||
5(O) | OH(Tyr347) | −1.8 | 3.25 | ||
3(O) | O(Pro350) | −1.4 | 3.31 | ||
6(O) | O(HEM) | −2.5 | 3.10 | ||
6(O) | O(HEM) | −2.5 | 2.77 | ||
4 | Quercetin | 6(O) | OD1(Asp382) | −2.5 | 2.60 |
| 6(O) | NH1(Arg388) | −2.26 | 3.08 | |
5(O) | NE2(Gln263) | −0.34 | 2.35 | ||
4(O) | O(Pro350) | −2.5 | 2.75 | ||
4(O) | N(Gly371) | −0.82 | 2.66 | ||
1(O) | O(HEM) | −2.5 | 3.10 | ||
1(O) | O(HEM) | −2.5 | 2.68 | ||
|  |  | 2(O) | N(HEM) | −0.4 | 3.52 |
