Research Article
Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer’s Disease: Insights from Computational Studies
Table 1
Docking results (kcal/mol)) estimated for the top two compounds and control.
| | Name of the targets | Name of the ligands | Binding affinity (kcal/mol) | Interacting amino acids | Bond distance in Å | Type of interaction |
| | Acetylcholinesterase | Quercetin | -10.6 | ASP74 | 3.73 | Conventional hydrogen bond | | | TRP86 | 6.24 | Conventional hydrogen bond | | | | 4.04 | Pi-pi stacked | | | SER125 | 3.81 | Conventional hydrogen bond | | | GLU202 | 4.21 | Conventional hydrogen bond | | | TYR 337 | 7.54 | Pi-pi stacked | | | HIS447 | 3.71 | Conventional hydrogen bond | | Myricetin | -10.5 | TYR72 | 4.18 | Conventional hydrogen bond | | | ASP74 | 3.68 | Conventional hydrogen bond | | | TRP86 | 4.02 | Pi-pi stacked | | | ASP87 | 3.24 | Conventional hydrogen bond | | | GLY120 | 4.70 | Conventional hydrogen bond | | | GLU202 | 4.66 | Conventional hydrogen bond | | | HIS447 | 4.68 | Conventional hydrogen bond | | Donepezil | -7.6 | LEU76 | 5.20 | Pi-sigma | | | | 6.19 | Alkyl | | | TYR124 | 6.74 | Conventional hydrogen bond | | | TRP286 | 5.68 | Pi-pi stacked | | | TYR341 | 4.23 | Pi-sigma |
| | Butyrylcholinesterase | Alpha-amyrin | -12.01 | TYR332 | 4.67 | Pi-sigma | | | TRP82 | 4.49 | Alkyl | | | | 4.57 | Alkyl | | | | 4.60 | Alkyl | | | | 4.91 | Pi-alkyl | | | | 5.30 | Pi-alkyl | | | ALA328 | 7.20 | Alkyl | | | PHE329 | 5.94 | Pi-alkyl | | | HIS438 | 5.20 | Pi-alkyl | | | | 6.06 | Pi-alkyl | | Beta-chlorogenin | -11.2 | TRP82 | 4.64 | Pi-alkyl | | | | 4.84 | Pi-alkyl | | | | 4.99 | Pi-sigma | | | | 5.04 | Pi-sigma | | | ASP289 | 5.30 | Conventional hydrogen bond | | | HIS 438 | 4.73 | Pi-alkyl | | Donepezil | | TRP82 | 4.24 | Pi-pi stacked | | -9.8 | | 4.90 | Pi-sigma | | | TRP231 | 6.21 | Pi-pi stacked | | | LEU286 | 4.45 | Pi-sigma |
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