Table 8.
Binding affinity and interactions of best-docked compounds.
| Sr. No. | Ligand | Structures | α-Amylase | α-Glucosidase | ||||
|---|---|---|---|---|---|---|---|---|
| Binding Energy | Amino Acids H-Bond Interactions |
Amino Acids Hydrophobic Interactions | Binding Energy | Amino Acids H-Bond Interactions | Amino Acids Hydrophobic Interactions | |||
| 1 | Ursa- 9(11),12-dien-3-ol |
|
−10.5 | ASP 197 | TRP 59, HIS 101, LEU 162, TYR 62, ALA 198, TYR 62, THR 163, GLN 63, LEU 165 | −8 | - | PRO 223, PHE 225, LEU 219, GLU 141, GLN 392, TYR 388, LYS 290, ASP 289, TRP 288 |
| 2 | Olean-12-en-3-ol, acetate, (3beta)- |
|
−10.4 | - | TRP 59, GLU 233, ASP 356, HIS 305, TRP 58, ASP 300, THR 163, ASP 197, HIS 299, TYR 62, LEU 165, HIS 101 | −8.1 | LEU 287, ASN 258 | PHE 225, GLU 226, VAL 222, PRO 214, PRO 223, GLY 286 |
| 3 | beta-Amyrin |
|
−10.1 | GLU 233, ASP 197 | TRP 59, THR 163, ASP 300, LEU 162, TYR 62, HIS 299, TRP 58 | −8.4 | GLU 113 | TYR 122, PRO 109, TRP 110, GLU 183, GLU 180, TYR 68, LYS 69 |
| 4 | 11-Oxours-12-en-3-yl acetate |
|
−9.6 | - | TRP 58, GLU 233, ASP 197, TRP 59, LEU 162, TYR 62, THR 163 | −8.1 | - | LYS 395, TYR 221, LEU 219, GLU 141, GLN 392, PRO 223, PHE 225, ASP 289, TRP 288, LYS 290, ILE 391 |
| 5 | Campesterol |
|
−9.3 | GLU 240 | TYR 151, HIS 299, ASP 197, LEU 162, ILE 235, ALA 198, HIS 201, TYR 62, GLU 233, TRP 59, TRP 58, LYS 200, ASP 300 | −6.9 | LYS 205 | LYS 206, GLU 173, ASN 171, PHE 210, ILE 127, TRP 128, ASP 124, HIS 129, LYS 118, GLY 209, ALA 208 |
| 6 | beta-Sitosterol |
|
−9.3 | GLU 240 | ILE 235, HIS 201, TYR 62, TYR 151, HIS 299, TRP 58, ALA 198, ARG 195, ASP 197, LEU 162, TRP 59, LYS 200, GLU 233 | −6.9 | ASN 258 | LYS 290, PRO 223, PHE 225, MET 229, LEU 287, ASP 289, TRP 288, SER 145, GLU 141, ILE 143 |
| 7 | Stigmasterol |
|
−9.1 | GLU 233 | ALA 198, TRP 59, LEU 162, ASP 197, LEU 165, GLN 63, GLY 104, THR 163 | −7.5 | GLN 392, LYS 395 | MET 229, PHE 225, GLU 141, PRO 223, ILE 391, SER 145, TYR 388, LYS 290, TRP 288, LEU 287 |
| 8 | Acarbose (standard) |
|
−7.7 | ARG 252, GLY 403, ARG 421, THR 11, ARG 398, THR 6, GLN 404, GLY 334, SER 3 | PRO 332, PRO 405, PHE 335, ASP 402, GLN 8 | −6.7 | ASN 58, ARG 17, ASP 59, ASN 61, ASP 381, ASP 379, LYS 436, PRO 433 | VAL 383, TRP 434, MET 435, ASP 378, |