Table 2 Chemical interactions of acarbose, compound 1, compound 2 and the glucose transporter membrane (SGLT1 and GLUT2). Hydrogen bond donor (HBD), hydrogen bond acceptor (HBA) and hydrophobic interaction (H)
Targets | Compound | Binding affinities (kcal/mol) | Residues |
|---|---|---|---|
SGLT1 (2xq2) | Acarbose | -23.30 | HBD (TYR263, ASN260, SER91, ALA259, ASN 142, TYR138) HBA (ASN267, TYR269, TYR263, TYR138) H (THR431, ILE427, TYR87, PHE424) |
Compound 1 | -24.30 | HBD (TYR87, ASN260, GLU68) HBA (GLN69, TRP264) H (MET73, PHE424) | |
Compound 2 | -21.00 | HBD (ASN142, ASN260, SER91) HBA (TRP263, SER91) H (ALA259, TYR87) | |
GLUT2 homolog (4ZWB) | Acarbose | -17.50 | HBD (GLU35, ASN32, ALA33, GLU175, TYR306) HBA (TYR290, GLY294, GLU175, TYR306) H (ILE305) IA (GLU175) |
Compound 1 | -17.90 (same position with acarbose) | HBD (THR293, THR290, GLY294, ALA33) HBA (THR293, THR290, GLY294, ALA33) | |
Compound 2 | -20.70 (same position with acarbose) | HBD (GLN280, THR28, ASN32) HBA (ASN286, TRP386, ASN32, TYR290) H (THR28) |