Table 4 Amino acid interactions of human acetylcholinesterase, human butyrylcholinesterase, human β-secretase and human Aβ fibrils with the reference inhibitors and lead phytochemicals
Protein | Hydrogen bonds | Hydrophobic Interaction | |||
|---|---|---|---|---|---|
Numbers | Interacted residues | Numbers | Interacted residues | ||
Donepezil | hAChE | 1 | Phe295 | 2 | His447 Trp86 Trp286 Tyr341 Trp286 Phe338 Tyr337 |
Dihydroactinidiolide | 1 | Gly122 | 10 | His447 Phe338 (3) Trp337 (3) Tyr341 (3) | |
Thymol | 4 | 3 | Trp86 (3) Tyr337 (3) Phe338 Tyr341 | ||
Propidium | hBACE1 | 2 | Ser198 Trp231 | 7 | Tyr332 Phe329(2) Leu 286 Trp231 Trp82 Glu197 |
Dihydroactinidiolide | Tyr128 | 3 | Trp82 (2) His483 (2) | ||
1H-Indole-3-ethanamine | 2 | Tyr128 Glu197 | 6 | Trp82 (2) His483 (2) | |
Compound 1 | hBACE1 | 5 | Asp32(2) Gly34Asp228(2) | 8 | Tyr71(5) Val69(2)Phe108 |
Dihydroactinidiolide | 6 | Trp76 | 6 | Tyr71(4) Val69 Phe108 | |
1H-Indole-3-ethanamine | 2 | Phe108 Lys107 | 12 | Leu30 Val69 Tyr71(3) Trp76 Trp115 Ile126 Tyr71(2) Trp76 | |
Dihydroactinidiolide | hAβ fibrils | 1 | Gln15 | 3 | Ala21 Leu34 Val36 |
1H-Indole-3-ethanamine | AGln15 ALys15 AAla21 | 5 | ALeu AGlu22 Aval36 Val36 Leu34 | ||