Table 5 The interactions of the 2 lead phytochemicals and reference inhibitors with the best representative structures from the cluster analysis
Protein | Compound | Binding energies (kcal/mol) | H-bonding | Hydrophobic interactions | ||
|---|---|---|---|---|---|---|
Number | Residues | Number | Residues | |||
hAChE | Donepezil | − 8.1 | 4 | Cys145 His41 Leu167 Glu166 | 2 | Met165 Pro168 |
Dihydroactinidiolide | − 7.5 | 5 | Gly143 Ala191 Thr26 | 1 | Pro168(2), Leu167, Cys145 | |
1H-Indole-3-ethanamine | − 6.9 | 3 | Arg188 Thr190 Pro168 | 1 | Leu167 Met165 Cys145 | |
hBChE | Propidium | − 5.9 | 3 | Cys270 Asn142 Gly271 | 2 | Trp106 Asn109 |
Dihydroactinidiolide | − 7.1 | 6 | Gln269 Cys270 Ans267 Trp106 His272 Asn109 | 4 | Trp106 (2) Lys94 Ala107 | |
1H-Indole-3-ethanamine | − 6.8 | 4 | Gln269 Asn109 Cys270 Trp106 | 5 | Lys92 Ala107 Trp93 Lys94 Lys105 | |
hBACE1 | Compound 1 | − 6.8 | 4 | Asp32 (2) Tyr71 Pro70 | 4 | Tyr123 Trp197 Tyr198 Ile226 |
Dihydroactinidiolide | − 6.8 | 1 | Arg128 | 3 | Trp197(3) | |
1H-Indole-3-ethanamine | − 6.2 | 2 | Glu125 Tyr123 | 1 | Trp197 | |
hAβ | Dihydroactinidiolide | − 6.6 | 3 | Gln15A Val18A Leu17A | 4 | Ala21C Phe19A Val24D Val18D |
1H-Indole-3-ethanamine | − 6.6 | 3 | Val18A Phe19D Ala21D | 5 | Val18D Ala21C Glu22C Leu17A | |