Table 3.
Binding sites of dihydroxanthyletin-type coumarins in α-glucosidase using the Autodock 4.2 molecular docking program.
| Compounds. | Binding Energies (Kcal/mol) a | No. of H Bond b | H-bonding Interacting Residues c | Van der Waals Interacting Residues d |
|---|---|---|---|---|
| (+)-trans-decursidinol | −7.09 | 3 | Trp229, Ans496, Asp232 | Ile503, Thr507, Lys506, Ala231, Ile233, Ser497, Asn230, Ser505 |
| Pd-C-I | −8.09 | 4 | Trp229, Asp232, Ans496, Lys506 | Asn230, Ala231, Thr507, Ile503, Ser505, Asn475, Ile233, Phe476 |
| Pd-C-II | −7.6 | 4 | Thr409, Arg412, Gly408 | Ile460, Leu369, Thr368, Lys365, Tyr407, Ser406, Phe457, Glu453, Arg456, Phe367, Leu376 |
| Pd-C-III | −7.24 | 3 | Asp232, Ser497, Ser505 | Ile503, Thr507, Ala231, Lys506, Ile233, Asn237, Val501, Asn496, His524, Asn230, Trp229 |
| Acarbose | −10.20 | 17 | Arg442, Asp307, Asp215, Arg213, Asp352, Asp69, Asp242, His280, Tyr158, His112, Gln182, Glu277, Ser240, |
Arg315, Gln353, His351, Glu411, Tyr72, Lys156, Gln279, Phe178, Phe303, Val216 |
a Estimated the biding free energy of the ligand receptor complex. b,c,d AutoDock 4.2. program was used to evaluate the number of hydrogen bonds and all the amino acid residues of the enzyme inhibitor complex.