Table 7.
Binding affinities and interactions of ligands against (anti-diabetic) enzymes.
| Enzyme | Ligands | Binding Energy (kcal/mol) | Electrostatic/Hydrophobic Interaction |
|---|---|---|---|
| α-glucosidase | Acarbose | −6.6 | Hydrogen bond (Thr448, Asn443, Ala514, Asp441, Glu432, Arg437, His348) C-H bond (Gln438) |
| Lupeol | −6.9 | Alkyl interaction (Lys398, Trp394, Val380, Trp354) Hydrogen bond (Ala229, Asn301) Van-dar walls (Pro230, Arg340, Phe357, Ala378, Gly402, Glu377, Val335, Leu227, Met302, Glu396, Asp379, Glu231) |
|
| Sitosterol | −7.5 | Alkyl interaction (Leu45, Ala444) C-H bond (Leu433) Van-dar walls (Ala434, Arg450, Met407, Thr445) |
|
| 9,12-octadecadienoic acid | −4.1 | Alkyl interaction (Leu446) Van-dar walls (Asp411, Thr410, Leu373, Leu45, Asp440, Ser44, Gln438, Pro408, Glu432, Leu431) |
|
| β-Amyrin | −8.4 | Alkyl interaction (Pro230) | |
| Hexadacanoic acid | −3.9 | Hydrogen bond (Aal380) C-H bond (Lyc398, Gly998) Alkyl interaction (Val335) |
|
| Stigmasterol | −7.5 | Alkyl interaction (Val335, Ala343, Met302, Val334, Phe397, Phe297) | |
| α-amylase | Lupeol | −7.6 | Pi-sigma (Tyr59) Pi-alkyl (Trp60) |
| Sitosterol | −5.1 | Pi-alkyl (Pro230, Phe397) | |
| 9,12-octadecadienoic acid | −4.9 | Hydrogen bond (Asn273) Alkyl interaction (Tyr59, Leu142, Met302, Ala177, Leu141) |
|
| β-Amyrin | −8.4 | Hydrogen bond (Asp274) Pi-sigma (Phe105) Pi-alkyl (Tyr59) |
|
| Hexadacanoic acid | −4.6 | Van-dar walls (Asp274, Tyr62, Ala177, Asp176, Gln63, Asp269, Leu144, Asn273) Pi-alkyl (Tyr59, Trp58, Leu142) C-H bond (His102, Gln208) |
|
| Stigmasterol | −9.1 | Pi-sigma (Tyr59) Pi-alkyl (Tyr59, Leu142, Phe105) |