Table 2.
Docking properties of bioactive compounds from A. ringens extract against α-amylase and α-glucosidase.
S/N | Ligand molecules | α-Amylase | α-Glucosidase | ||
---|---|---|---|---|---|
Scores (kcal/mol) | Amino acids involved in the interaction | Scores (kcal/mol) | Amino acids involved in the interaction | ||
1 | Asiatic acid | −7.5 | Trp 58, Trp 59, Ala 198, Val 163, Leu 162, His 101, | −8.0 | Ala 218, Gly 216, Gln 215, Ile 214, Gly 224, Trp 226, Pro 211, Glu 227 |
2 | Magnoflorine | −7.3 | Gln 63, Trp 59 | −8.2 | Pro 116, Try 113, Tyr 563, Thr573, Pro 515, Tyr 57 |
3 | Phenyl-β-d-glucopyranoside | −4.6 | Pro 4, Phe 335, Pro 332, Gly 403, Asp 402, Arg 398, Arg 421 | −5.0 | Phe 852, Pro 597, Ala 381, Thr385 |
4 | Aristolochic acid I | −5.9 | Gln 63, Val 163, Trp 59 | −7.1 | Leu 388, Ala387, Arg 610 |
5 | Corosolic acid | −2.5 | Val 163, Leu 165, Leu 162, Ala 198, Ile 235, Tyr 151, Glu 233, Ala 198 | −8.2 | Arg 478, Trp 441, Pro 449 |
6 | Dianoside G | −12.4 | Gly 304, Val 354, Asp 306, Asp 300, Trp 357, Trp 59, Tyr 62 | −12.5 | Asp 429, Trp 503, Asp 542, Met 543, Arg 602, Phe 549, Asp 618, Asp 283, Phe 28 |
7 | Neoasarinin A | −6.3 | Pro 4, Arg 10, Arg 252, Asp 290, Phe 335, Ser 289, Gly 403, Asp 402, Gln 404, Arg 421 | −7.0 | His 676, Asp 29, Trp 401, Arg 602, Asp 613, Met 543, Trp 503, Phe 549 |
8 | Quercetin 3-(3-p-coumaroylglucoside | −7.0 | Arg 252, Asp 290, Ala 3, Pro 4, Pro 332, Pro 405, Gln 404, Asp 402, Arg 421, Arg 398 | −7.2 | Thr22, Gly 227, Arg 185, Lys 191, Trp 26, Gly 234 |
9 | Quercetin 3-O-glucuronide | −7.0 | Arg 252, Gly 334, Phe 335, Pro 332, Gly 403, Asp 402, Arg 398, Arg 421 | −8.9 | Pro 223, Ala 218 |
10 | Strictosidine | −5.5 | Asp 402, Gln 404, Arg 421, Pro 405, Phe 406, Arg 398, Pro 332, Phe 335, Gly 334, Arg 252 | −8.5 | His 678, Trp 401, Lys 436, Arg 602, Asp 542, Trp 503, Phe 549 |
11 | Trilobine | −10.0 | Trp 58, Trp 59, Asp 300, Leu 162, Ala 198, Ile 235, His 201 | −10.0 | Pro 211, Ala 218, Trp 26, Lys 191 |
12 | Acarbose∗ | −7.8 | Arg 421, Asp 402, Lys 278, Trp 280, Glu 282, Ser 289, Pro 4 | −7.4 | Glu 222, Glu 42, Pro 223, Gln 215, Gly 214, Glu 218, Glu 228, Glu 227, thr 229 |