Table 5.
Summary of interaction analysis of the two best virtual hits.
| Ligand Name | Binding Energy (Kcal/mol) | Binding Interaction | |||
|---|---|---|---|---|---|
| Interacting Residues | Interaction Type |
Bond Distance |
Bond Energy (Kcal/mol) | ||
| Antioxidant protein [PDB ID: 1HD2] | |||||
| 9-Octadecenoic acid (Z)-, 9-octadecenyl ester, (Z) [CID_22287839] |
−6.1991 | O2–NH2 ARG 124 (A) | H-acceptor | 3.15 | −2.0 |
| 18-Pentatriacontanone [CID_10440] |
−5.7512 | O1–NZ LYS 49 (A) | H-acceptor | 2.92 | −6.4 |
| Z-(13, 14-Epoxy) tetradec-11-en-1-ol acetate [CID_5363633] |
−5.2222 | O1–NH2 ARG 124 (A) | H-acceptor | 3.05 | −0.5 |
| Antibacterial protein [PDB ID: 4TZK] | |||||
| 18-Pentatriacontanone [CID_10440] |
−8.2366 | O1–OH TYR 158 (A) | H-acceptor | 2.93 | −2.3 |
| Ethyl 9, 12, 15-octadecatrienoate [CID_5367460] |
−7.8228 | O2–NZ LYS 165 (A) | H-acceptor | 3.16 | −1.1 |
| 9, 12-Octadecadienoic acid, ethyl ester [CID_22371644] |
−7.7674 | O2–N GLY 96 (A) | H-acceptor | 3.33 | −1.8 |