Table 1.
Analysis of virtual modelling of COX-1/COX-2-alpha-Patchouli alcohol isomer complexes.
| No. | Virtual modelling | Active site (by Hex 8.0 software and then Discovery Studio 3.5 software) | Binding energy calculation (ΔE binding (Kcal/mol)) (ΔE complex − ΔE protein − ΔE ligand) Pose 200 by AMBER12 software | Suggestion | ||
|---|---|---|---|---|---|---|
| COX-1 | COX-2 | COX-1 | COX-2 | |||
| 1 | Alpha-Patchouli alcohol CID442384 | TRP141A, GLU142A, SER145A, ASN146A, LEU226B, GLY227B, ASP231B, GLN243B, GLY237B, ASN239B, LEU240B, ASP238B, ARG335B | TRP139A, GLU140A, SER143A, ASN144A, LEU145A, GLY235B, GLU236B, THR237B, LEU238B, GLN241B, GLN330B | −28.386 ± 1.102 (VAR = 15.100, SD = 3.896, SE = 0.275) |
−16.215 ± 0.985 (VAR = 12.056, SD = 3.481, SE = 0.246) |
Selective of COX-1 |
|
| ||||||
| 2 | Alpha-Patchouli alcohol CID521903 | SER123A, ASN124A, LEU125A, ILE126A, PRO127A, SER128A, PRO129A, GLN372A, PHE373A, GLN274A, LYS534A, PRO544B, GLU545B | LYS211B, THR212B, ASP213B, HIS214B, LYS215B, ARG222B, ILE274B, GLN298B, GLU290B, VAL291B, HEM682B, | −25.995 ± 0.952 (VAR = 11.264, SD = 3.365, SE = 0.238) | −25.185 ± 0.815 (VAR = 8.255, SD = 2.880, SE = 0.204) |
Nonselective |
|
| ||||||
| 3 | Alpha-Patchouli alcohol CID643285 | TRP141A, GLU142A, SER145A, ASN146A, LEU226B, ASP231B, GLY237B, ASP238B, ASN239B, LEU240B, GLN243B, ARG335B | TRP139A, GLU140A, SER143A, ASN144A, LEU145A, THR237B, LEU238B, GLY235B, GLU236B, GLN241B, GLN330B, LYS333B | −21.724 ± 0.802 (VAR = 7.996, SD = 2.835, SE = 0.200) |
−16.215 ± 0.985 (VAR = 12.056, SD = 3.481, SE = 0.246) |
Selective of COX-1 |
|
| ||||||
| 4 | Alpha-Patchouli alcohol CID3080622 | SER123A, ASN124A, ILE126A, PRO127A, SER128A, PRO129A, GLN372A, PHE373A, GLN374A, LYS534A, PRO544B, GLU545B | TRP139A, SER143A, ASN144A, LEU145A, GLY235B, GLU236B, THR237B, LEU238B, GLN241B, LYS333B | −21.895 ± 0.770 (VAR = 7.367, SD = 2.721, SE = 0.192) |
−17.020 ± 0.756 (VAR = 7.099, SD = 2.671, SE = 0.189) |
Selective of COX-1 |
|
| ||||||
| 5 | Alpha-Patchouli alcohol CID10955174 | TRP141A, GLU142A, SER145A, ASN146A, LEU226B, ASP231B, GLY237B, ASP238B, ASN239B, LEU240B, GLN243B, ARG335B | TRP139A, GLU140A, SER143A, ASN144A, LEU145A, GLY235B, GLU236B, THR237B, LEU238B, GLN241B, GLN330B, LYS33B | −21.007 ± 0.859 (VAR = 9.177, SD = 3.037, SE = 0.215) |
−16.215 ± 0.985 (VAR = 12.056, SD = 3.481, SE = 0.246) |
Selective of COX-1 |
|
| ||||||
| 6 | Alpha-Patchouli alcohol CID56928117 | LEU226A, GLY237A, ASP238A, ASN239A, LEU240A, GLU241A, GLN243A, ARG335A, TRP141B, GLU142B, SER145B, ASN146B | GLY235A, GLU236A, THR237A, LEU238A, ASP239A, GLN241A, LYS333A, TRP139B, GLU140B, SER143B, ASN144B, LEU145B | −28.448 ± 0.955 (VAR = 11.339, SD = 3.376, SE = 0.239) |
−17.833 ± 0.737 (VAR = 6.755, SD = 2.606, SE = 0.184) |
Selective of COX-1 |