Research Article
Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer’s Disease: Insights from Computational Studies
Table 3
Pharmacological profile of the top 10 potential candidates for BuChE that were derived from SwissADME and admetSAR web server.
| | Compounds | MW (g/mol) | Num. of H-bondacceptors | Num. of H-bonddonors | MlogP | Molar refractivity | TPSA (Å2) | AMES toxicity | Carcinogens | Violation |
| | BuChE | Proanthocyanidin A2 | 576.5 | 12 | 1 | 0.14 | 144.14 | 209.76 | None | None | 3 | | Procyanidin B1 | 578.52 | 12 | 10 | -0.26 | 146.71 | 220.76 | None | None | 3 | | Alpha-amyrin | 426.72 | 1 | 1 | 6.92 | 135.14 | 20.23 | None | None | 1 | | Strictinin | 634.45 | 18 | 11 | -2.42 | 141.85 | 310.66 | None | None | 3 | | Proanthocyanidin B2 | 578.52 | 12 | 10 | -0.26 | 146.71 | 220.76 | None | None | 3 | | Fmoc-His(Trt)-Wang resin | 603.71 | 4 | 1 | 4.64 | 178.48 | 73.22 | None | None | 2 | | Beta-chlorogenin | 432.64 | 4 | 2 | 4.23 | 123.23 | 58.92 | None | None | 1 | | Beta-amyrin | 426.72 | 1 | 1 | 6.92 | 134.88 | 20.23 | Yes | None | 1 | | Oleanolic acid | 456.7 | 3 | 2 | 5.82 | 136.65 | 57.53 | None | Yes | 1 | | Coriandrinonediol | 458.72 | 3 | 2 | 5.12 | 136.72 | 57.53 | None | None | 1 |
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