Table 4 Results of molecular docking studies with the identified compounds against α-amylase
S. No | Ligand | Receptor | Interaction | Distance | E (kcal/mol) | Docking score | ||||
|---|---|---|---|---|---|---|---|---|---|---|
1 | O | 16 | NE2 | HIS | 299 | (A) | H-acceptor | 2.88 | −3.7 | −7.69861555 |
2 | O | 18 | NH2 | ARG | 195 | (A) | H-acceptor | 2.92 | −1.9 | −8.24910164 |
O | 18 | NE2 | HIS | 299 | (A) | H-acceptor | 3.45 | −0.8 | ||
O | 9 | 6-ring | TRP | 58 | (A) | H-pi | 4.64 | −0.7 | ||
3 | O | 24 | OH | TYR | 151 | (A) | H-acceptor | 3.06 | −0.3 | −9.24960327 |
O | 24 | NE2 | HIS | 201 | (A) | H-acceptor | 3.15 | −1.1 | ||
4 | O | 20 | NE2 | GLN | 63 | (A) | H-acceptor | 3.1 | −1.8 | −7.81459236 |
−6 | ring | CZ3 | TRP | 58 | (A) | pi-H | 4.05 | −0.1 | ||
−6 | ring | CH2 | TRP | 58 | (A) | pi-H | 4.17 | −0.1 | ||
5 | O | 12 | NE2 | HIS | 299 | (A) | H-acceptor | 3.11 | −1.1 | −8.02968025 |
O | 13 | CZ3 | TRP | 58 | (A) | H-acceptor | 3.83 | −0.1 | ||
O | 13 | NE2 | HIS | 299 | (A) | H-acceptor | 2.97 | −6.9 | ||
O | 12 | NH2 | ARG | 195 | (A) | ionic | 3.23 | −3.1 | ||
6 | O | 18 | NE2 | HIS | 101 | (A) | H-acceptor | 3.23 | −3.3 | −6.82410812 |
O | 19 | NH2 | ARG | 195 | (A) | H-acceptor | 3.4 | −1.1 | ||
O | 19 | NH2 | ARG | 195 | (A) | ionic | 3.4 | −2.3 | ||
7 | O | 18 | O | TYR | 62 | (A) | H-donor | 3.25 | −0.5 | −10.6273155 |
O | 22 | O | TYR | 62 | (A) | H-donor | 2.95 | −0.9 | ||
O | 16 | CH2 | TRP | 58 | (A) | H-acceptor | 3.73 | −0.1 | ||
−6 | ring | CG2 | THR | 163 | (A) | pi-H | 3.86 | −0.3 | ||
8 | O | 17 | OD1 | ASP | 197 | (A) | H-donor | 3.02 | −3 | −11.8703232 |
O | 39 | OD1 | ASP | 356 | (A) | H-donor | 3.32 | −0.3 | ||
O | 16 | NH2 | ARG | 195 | (A) | H-acceptor | 2.96 | −1.7 | ||
O | 16 | N | ALA | 198 | (A) | H-acceptor | 3.38 | −0.1 | ||
O | 19 | CD1 | LEU | 165 | (A) | H-acceptor | 3.46 | −0.1 | ||
O | 36 | NE2 | GLN | 63 | (A) | H-acceptor | 3.02 | −1.3 | ||
O | 41 | CH2 | TRP | 58 | (A) | H-acceptor | 3.68 | −0.1 | ||
O | 16 | NH2 | ARG | 195 | (A) | ionic | 2.96 | −4.7 | ||
−6 | ring | CG2 | ILE | 235 | (A) | pi-H | 4.07 | −0.1 | ||
−6 | ring | CD2 | HIS | 305 | (A) | pi-H | 3.44 | −0.1 | ||
−6 | ring | N | ALA | 307 | (A) | pi-H | 4.28 | −0.4 | ||
−6 | ring | CB | ALA | 307 | (A) | pi-H | 4.29 | −0.3 | ||
9 | O | 33 | OD1 | ASP | 197 | (A) | H-donor | 3.05 | −2.2 | −9.00002575 |
O | 33 | OD2 | ASP | 197 | (A) | H-donor | 3.11 | −1.4 | ||
O | 40 | OD1 | ASP | 197 | (A) | H-donor | 2.83 | −2.6 | ||
O | 19 | CB | TRP | 59 | (A) | H-acceptor | 3.24 | −0.1 | ||
O | 33 | NE2 | HIS | 101 | (A) | H-acceptor | 3.23 | −0.7 | ||
O | 40 | NH2 | ARG | 195 | (A) | H-acceptor | 3.07 | −0.2 | ||
O | 40 | CB | ALA | 198 | (A) | H-acceptor | 3.5 | −0.1 | ||
C | 9 | 5-ring | TRP | 59 | (A) | H-pi | 4.35 | −0.1 | ||
10 | O | 22 | OE1 | GLU | 240 | (A) | H-donor | 3.38 | −0.4 | − 10.8587704 |
O | 22 | OE2 | GLU | 240 | (A) | H-donor | 3.17 | −0.2 | ||
O | 40 | OD1 | ASP | 197 | (A) | H-donor | 3.13 | −2.5 | ||
O | 22 | CG | LEU | 237 | (A) | H-acceptor | 3.48 | −0.1 | ||
O | 22 | CD1 | LEU | 237 | (A) | H-acceptor | 3.47 | −0.1 | ||
O | 39 | CG2 | ILE | 235 | (A) | H-acceptor | 3.78 | −0.1 | ||
O | 39 | N | ALA | 307 | (A) | H-acceptor | 2.97 | −4.6 | ||
−6 | ring | CB | ALA | 198 | (A) | pi-H | 4.15 | −0.5 | ||
11 | O | 62 | OD2 | ASP | 197 | (A) | H-donor | 3.12 | −1.3 | −10.0222139 |
O | 19 | CG2 | ILE | 235 | (A) | H-acceptor | 3.47 | −0.1 | ||
C | 55 | 5-ring | HIS | 101 | (A) | H-pi | 4.64 | −0.5 | ||
C | 60 | 6-ring | TRP | 58 | (A) | H-pi | 4.77 | −0.1 | ||
O | 62 | 5-ring | HIS | 101 | (A) | H-pi | 4.84 | −0.1 | ||
−6 | ring | CB | TYR | 62 | (A) | pi-H | 3.74 | −0.3 | ||
12 | O | 41 | O | THR | 163 | (A) | H-donor | 2.98 | −1.1 | −7.80944586 |
13 | O | 23 | NE2 | GLN | 63 | (A) | H-acceptor | 3 | −2.5 | −9.71675777 |
O | 45 | NE2 | HIS | 299 | (A) | H-acceptor | 2.97 | −6.2 | ||
O | 44 | NH2 | ARG | 195 | (A) | ionic | 3.99 | −0.5 | ||
O | 45 | NH1 | ARG | 195 | (A) | ionic | 3.92 | −0.7 | ||
O | 45 | NH2 | ARG | 195 | (A) | ionic | 2.95 | −4.8 | ||
14 | O | 25 | OE1 | GLU | 233 | (A) | H-donor | 2.89 | −2.8 | −11.215291 |
O | 68 | OD1 | ASP | 356 | (A) | H-donor | 3.05 | −4 | ||
O | 53 | NE2 | GLN | 63 | (A) | H-acceptor | 2.98 | −2.3 | ||
15 | O | 22 | OD1 | ASP | 197 | (A) | H-donor | 2.93 | −2.3 | −14.5967274 |
O | 20 | CG | LEU | 162 | (A) | H-acceptor | 3.69 | −0.1 | ||
O | 21 | NH2 | ARG | 195 | (A) | H-acceptor | 3.11 | −1.5 | ||
O | 21 | NE2 | HIS | 299 | (A) | H-acceptor | 3.61 | −1 | ||
O | 21 | NH2 | ARG | 195 | (A) | ionic | 3.11 | −3.8 | ||
−6 | ring | CB | ALA | 198 | (A) | pi-H | 4.48 | −0.2 | ||
−6 | ring | CG2 | ILE | 235 | (A) | pi-H | 4.56 | −0.3 | ||
−6 | ring | CD1 | ILE | 235 | (A) | pi-H | 3.76 | −0.1 | ||
16 | C | 7 | OD1 | ASP | 300 | (A) | H-donor | 3.59 | −0.1 | −11.8797693 |
C | 7 | OD2 | ASP | 300 | (A) | H-donor | 3.53 | −0.1 | ||
O | 24 | OE1 | GLU | 233 | (A) | H-donor | 3.73 | −0.1 | ||
O | 23 | NH2 | ARG | 195 | (A) | H-acceptor | 2.94 | −1.7 | ||
O | 23 | NE2 | HIS | 299 | (A) | H-acceptor | 3.15 | −2.3 | ||
O | 31 | CB | TYR | 62 | (A) | H-acceptor | 3.45 | −0.1 | ||
O | 23 | NH1 | ARG | 195 | (A) | ionic | 3.79 | −1 | ||
O | 23 | NH2 | ARG | 195 | (A) | ionic | 2.94 | −4.9 | ||
C | 11 | 6-ring | TRP | 58 | (A) | H-pi | 4.83 | −0.4 | ||
C | 14 | 5-ring | TRP | 59 | (A) | H-pi | 4.38 | −0.2 | ||
O | 27 | 5-ring | TRP | 59 | (A) | H-pi | 3.66 | −2.4 | ||
−6 | ring | NE2 | GLN | 63 | (A) | pi-H | 3.67 | −0.1 | ||
−6 | ring | CD1 | LEU | 165 | (A) | pi-H | 4.89 | −0.3 | ||
17 | O | 24 | O | TYR | 62 | (A) | H-donor | 3.05 | −2.1 | −10.7860909 |
C | 33 | O | HIS | 305 | (A) | H-donor | 3.51 | −0.2 | ||
C | 39 | O | HIS | 305 | (A) | H-donor | 3.49 | −0.2 | ||
O | 26 | NE2 | GLN | 63 | (A) | H-acceptor | 2.98 | −5.6 | ||
O | 26 | CD1 | LEU | 165 | (A) | H-acceptor | 3.97 | −0.1 | ||
−6 | ring | CB | TYR | 62 | (A) | pi-H | 4.83 | −0.1 | ||
−6 | ring | CD1 | LEU | 165 | (A) | pi-H | 4 | −0.2 | ||
−6 | ring | CG2 | ILE | 235 | (A) | pi-H | 4.31 | −0.1 | ||
18 | O | 27 | O | TYR | 62 | (A) | H-donor | 3.06 | −1 | −7.62582397 |
19 | C | 18 | O | HIS | 305 | (A) | H-donor | 3.65 | −0.2 | −11.0418396 |
O | 25 | NE2 | HIS | 305 | (A) | H-acceptor | 3.04 | −2.1 | ||
C | 29 | 5-ring | HIS | 305 | (A) | H-pi | 4.89 | −0.1 | ||
− 6 | ring | CH2 | TRP | 58 | (A) | pi-H | 4.87 | −0.1 | ||
−6 | ring | CA | GLY | 306 | (A) | pi-H | 3.75 | −0.1 | ||
−6 | ring | CB | ALA | 307 | (A) | pi-H | 3.65 | −0.4 | ||
20 | O | 53 | OD2 | ASP | 356 | (A) | H-donor | 3.19 | −1.3 | −12.1673326 |
O | 24 | NE2 | HIS | 305 | (A) | H-acceptor | 3.04 | −1.9 | ||
O | 43 | CD1 | LEU | 165 | (A) | H-acceptor | 3.94 | −0.1 | ||
O | 45 | NE2 | GLN | 63 | (A) | H-acceptor | 3.07 | −0.5 | ||
C | 40 | 5-ring | TRP | 59 | (A) | H-pi | 4.1 | −0.1 | ||
O | 45 | 5-ring | TRP | 59 | (A) | H-pi | 3.98 | −0.5 | ||
O | 45 | 6-ring | TRP | 59 | (A) | H-pi | 4.8 | −0.2 | ||
21 | C | 1 | OD1 | ASP | 197 | (A) | H-donor | 3.25 | −0.1 | −12.8208132 |
O | 34 | OD1 | ASP | 197 | (A) | H-donor | 2.92 | −3.6 | ||
O | 42 | OH | TYR | 151 | (A) | H-acceptor | 2.9 | −1.1 | ||
O | 42 | CD1 | LEU | 162 | (A) | H-acceptor | 3.77 | −0.1 | ||
O | 44 | CA | GLY | 306 | (A) | H-acceptor | 3.39 | −0.1 | ||
O | 44 | N | ALA | 307 | (A) | H-acceptor | 2.96 | −2.2 | ||
−6 | ring | CB | ALA | 198 | (A) | pi-H | 4.1 | −0.8 | ||
22 | C | 28 | OD1 | ASP | 300 | (A) | H-donor | 3.13 | −0.5 | − 10.3951654 |
O | 36 | O | TYR | 62 | (A) | H-donor | 2.83 | −1.5 | ||
O | 52 | OD1 | ASP | 300 | (A) | H-donor | 3.36 | −0.1 | ||
O | 31 | CZ3 | TRP | 58 | (A) | H-acceptor | 3.55 | −0.1 | ||
23 | O | 23 | OD1 | ASP | 197 | (A) | H-donor | 2.9 | −0.5 | −13.9205046 |
C | 60 | OD2 | ASP | 300 | (A) | H-donor | 3.45 | −0.2 | ||
O | 46 | NE2 | HIS | 305 | (A) | H-acceptor | 3.44 | −0.6 | ||
O | 50 | NE2 | HIS | 305 | (A) | H-acceptor | 3.2 | −0.5 | ||
O | 52 | CD2 | LEU | 165 | (A) | H-acceptor | 3.7 | −0.1 | ||
−6 | ring | CB | ALA | 198 | (A) | pi-H | 4.43 | −0.2 | ||
−6 | ring | CB | ALA | 307 | (A) | pi-H | 4.85 | −0.1 | ||
24 | C | 2 | OD2 | ASP | 197 | (A) | H-donor | 3.47 | −0.5 | −15.0375738 |
O | 26 | OD1 | ASP | 300 | (A) | H-donor | 2.55 | −3 | ||
O | 28 | OD1 | ASP | 197 | (A) | H-donor | 2.5 | −3.6 | ||
O | 30 | O | TYR | 62 | (A) | H-donor | 2.64 | −2.2 | ||
O | 47 | OD1 | ASP | 356 | (A) | H-donor | 2.64 | −1.8 | ||
O | 49 | OD1 | ASP | 356 | (A) | H-donor | 3.36 | −0.3 | ||
O | 73 | O | THR | 163 | (A) | H-donor | 2.72 | −2.2 | ||
O | 28 | NH2 | ARG | 195 | (A) | H-acceptor | 3.08 | −0.1 | ||
O | 47 | NE2 | HIS | 305 | (A) | H-acceptor | 3 | −2.9 | ||
O | 73 | CG | LEU | 165 | (A) | H-acceptor | 3.68 | −0.1 | ||
O | 73 | CD2 | LEU | 165 | (A) | H-acceptor | 3.5 | −0.1 | ||
C | 33 | 5-ring | TRP | 59 | (A) | H-pi | 3.59 | −1 | ||
C | 38 | 5-ring | TRP | 59 | (A) | H-pi | 4.09 | −0.2 | ||
C | 44 | 6-ring | TRP | 59 | (A) | H-pi | 3.86 | −0.2 | ||
−6 | ring | CB | TYR | 62 | (A) | pi-H | 3.68 | −0.1 | ||