Table 6.
Molecular docking study of H. stocksii against α-amylase.
| Sr. No. | Ligands | Binding Affinity | Amino Acid Interactions | |
|---|---|---|---|---|
| Hydrogen Bonding | Pi Alkyl | |||
| 1 | Octadecanoic acid, methyl ester | −5 | Gln63 | Trp58, Trp59, Tyr62, Leu162, Leu165, His101, His305 |
| 2 | 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- | −5.1 | Gly309, Asp317, Arg346 | |
| 3 | 9-Octadecenoic acid, methyl ester | −5.2 | Gln63 | Trp59, Tyr62, Leu162, Leu165 |
| 4 | Eicosanoic acid, methyl ester | −5.3 | Trp59, Tyr62, Ala198, Leu162, Leu165, His201 | |
| 5 | 1,6-Anhydro-β-ᴅ-glucopyranose | −5.8 | Asn301, Gln302, Gly304, Ile312, Arg346 | Unfavorable: Arg267 |
| 6 | Phthalic acid, bis(7-methyloctyl) ester | −5.9 | His101, Glu233, Asp300 |
Pi-sigma: Trp59, Leu162 Pi-Alkyl: Trp58, Tyr62, His305 |
| 7 | Di-n-octyl phthalate | −6 | Asp197 |
Pi-sigma: Trp59, Ile235 Alkyl/Pi-Alkyl: Trp58, Tyr62, Leu162, Leu165, Ala198, His305 |
| 8 | Phenol, 2,2′-methylenebis[6-(1, 1-dimethylethyl)-4-(1-methylpropyl) | −8.5 | His305 |
Pi-Anion: Asp300 Pi-sigma: Tyr62 Pi-Pi Stacked: Trp58, Trp59 Alkyl/Pi-Alkyl: Leu165, His299 |
| 9 | γ-Sitosterol | −8.7 | Alkyl/Pi-Alkyl: Trp59, Leu165, Ala198 | |
| Acarbose | −6.9 | Asp197, Glu233, His305, Lys352, Asp356 | Pro54, Trp58, Trp59, His101, Leu162, Ser163, Leu165, Arg195, Ala198, His299, Asp300, Trp357 | |