Table 7.
Molecular docking study of H. stocksii against α-glucosidase.
| Sr. No. | Ligands | Binding Affinity | Amino Acid Interactions | |
|---|---|---|---|---|
| Hydrogen Bonding | Pi Alkyl | |||
| 1 | Pentadecanoic acid, 14-methyl-, methyl ester | −5 | Val380, Asp401, Gly402 | Val334, Val335, Lys398, Phe397 |
| 2 | 2-Furancarboxaldehyde, 5-(hydroxymethyl)- | −5.2 | His515 |
Pi-Alkyl: Lys352, Ala514 Amide-Pi Stacked: Phe516 |
| 3 | Ethyl Oleate | −5.4 | Arg457 |
Pi-sigma: Phe463 Alkyl/Pi-Alkyl: Leu95, Arg456 |
| 4 | Eicosanoic acid, methyl ester | −5.4 | Arg347, Gly432 | His348, Ala349, Lys352, Ala444, Arg450, Ala454 |
| 5 | 1,6-Anhydro-β-ᴅ-glucopyranose | −5.7 | Arg437, Asp441, Ala451 | |
| 6 | Di-n-octyl phthalate | −5.6 | Gly439, Gly581, His515 |
Pi-sigma: Ala349 Alkyl/Pi-Alkyl: Ala43, Leu93 |
| 7 | Phthalic acid, bis(7-methyloctyl) ester | −6.2 | Ser44, Asn443, Arg450 |
Pi-sigma: Phe516 Alkyl/Pi-Alkyl: Tyr41, Lys352, Val435 |
| 8 | Phenol, 2,2′-methylenebis[6-(1, 1-dimethylethyl)-4-(1-methylpropyl) | −8.1 | Asp441 |
Pi-Cation: His348 Alkyl/Pi-Alkyl: Pro442, Ala444, Arg450, Ala451 |
| 9 | γ-Sitosterol | −8.9 | Arg437 | His348, Ala349, Lys352, Ala444, Ala451, Ala454 |
| Acarbose | −6.8 | Arg17, Asp59, Asn61, Asp381, Pro433, Trp434 | Asn58, Asp60, Asp378, Asp379, Asp382, Val383, Met435 | |