Table 4.

Molecular interactions of the α-glucosidase (3A4A) active site with luteolin, luteolin 5-O-β-d-glucopyranoside and luteolin 7-O-β-d-glucopyranoside as well as reported inhibitors.

Compounds	Docking Score (kcal/mol)	No. of H-Bond	H-Bond Interacting Residues	Hydrophobic Interacting Residues
Luteolin (Allosteric)	−7.25	5	Glu271, Ile272, Ser298, Thr274	Gly269, Arg270, Glu296, Asn259, Ile262, Val266, Arg263
Luteolin 5-O-β-d-glucopyranoside (Catalytic)	−7.22	7	His112, Asp215, Gln182, Tyr158, Glu411, Asp307, Gln353	Asp69, Tyr72, Phe159, Arg315, His280, Asp352, Phe303, Arg442, Val109, Phe178
Luteolin 5-O-β-d-glucopyranoside (Allosteric)	−6.98	6	Thr290, Ser298, Ile272, Arg270, His295	Asp341, Cys342, Trp15, Asn259, Ile262, Arg263, Glu271, Thr274, Leu297, Ala292
Luteolin 7-O-β-d-glucopyranoside (Catalytic)	−7.21	6	Asp69, Arg442, Pro312, Asp242, His280	Phe159, Glu277, Asp352, Phe314, Phe303, Arg315, Leu313, Tyr158, Gln279, Val216, Asp215, Phe178
Acarbose a (Catalytic inhibitor)	−8.59	17	Gln182, Asp69, Asp215, Arg213, Glu277, Asp352, Arg442, Asp307, His280, Asp242, Ser240, Tyr158	Lys156, Arg315, Gln279, Phe178, Phe303, Gln353, Tyr72, Val216, His351, Glu411
BIP b (Allosteric inhibitor)	−6.89	2	Glu296, His295	Asp341, Cys342, Ala292, Arg294, Leu297, Ser291, Asn259, Thr290, Ser298, Trp15, Lys16, Trp343

^a Reported competitive inhibitor. ^b Reported allosteric inhibitor.