Table 4 Interaction of amino acid residues of α-amylase, lipase and α-glucosidase with the top two LCMS/MS identified compounds from the crude alkaloid and saponin fraction of A. boonei
Compounds | Binding Energies (Kcal/mol) | Protein | Â | Hydrogen bonds (Bond distance (Ã…)) | Â | Hydrophobic Interaction (Bond distance (Ã…)) | Other interactions (Bond distance (Ã…)) | |
|---|---|---|---|---|---|---|---|---|
Numbers | Interacting residues | Numbers | Interacting residues | Numbers | Interacting residues | |||
Acarbose | -7.3 | PPA | 21 | Thr 52 Val50 Trp59 Gln63(3) Tyr62 Leu165 His101 Thr163 Ala 198 His305(2) Asp197 Gly306(2) His299 Arg195 Glu233(2) Asp300 | 1 | Trp59 | Â | Â |
Estradiol-17-phenylpropionate | -11 | 3 | His299 Arg195 Ala198 | 11 | Tyr62 Ile235 Lys200 Leu162 Trp59 His395 Leu165 Val163 Trp58 Trp62 His101 | 2 | His201 Ile235 | |
3α-O-trans-Feruloyl-2 α -hydroxy-12-ursen-28-oic acid | -10.0 | 3 | His299 Asp197 Gln63 | 6 | Pro54 Trp357 Tyr62 Leu162 His305 Glu233 | 1 | Trp59 | |
Orlistat | -6.7 | PPL | 4 | Phe77 Gly76 His151His263 | 3 | Ile78 Ile209 Phe215 | 1 | Asp79 |
Estradiol-17-phenylpropionate | -10.8 | 1 | Cys256 | 10 | Phe77(2) Tyr114(2) Pro180 Phe215(2) Ala260 His263(2) | Â | none | |
10-Hydroxyyohimbine | -10.4 | 3 | Phe77 His151Arg256 | 8 | Phe77 Ile78 Pro180 Phe215(2) Ala260(2) Ala259 | Â | none | |
Acarbose | -7.3 | mG | 23 | Asp68 Tyr71 Gln181 Asp214 Arg443 Arg439 His348 Glu276 Arg212 Gln350 Glu304 Arg312 His239 Asn241 Ser156 Tyr313 Phe157 Gly156 Asn412 Phe310 Pro309 Ser308 Asp408 | 1 | Phe177 | Â | none |
Estradiol-17-phenylpropionate | -10.1 | 6 | Asp68 Arg212 His358 Asp214 His279 Arg312 | 5 | Pro240 Phe157 Phe177 Phe158 Phe300 | 2 | His239 Asp349 | |
10-Hydroxyyohimbine | -9.9 | 13 | Asp68 Thr215 Arg443 Arg212 His348 Asp214 Asp349 Phe310 Arg312 Pro309 His279 Ser308 Asn241 | 3 | Phe157 Phe177 Phe311 | Â | none | |