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. 2021 Jan 12;6(3):2264–2275. doi: 10.1021/acsomega.0c05581

Table 2. Interaction Details, Docking Score Binding Energy, and Binding Affinity of the Compound Docked in the Active Site of α-Amylase Enzyme.

C. no. docking score binding energy (kcal/mol) binding affinity (kcal/mol) interaction detail (ligands/α-amylase)
1 –5.548 25.16 –5.29 ligand–receptor interaction distance
        N 11 OD1 ASP 300 H-donor 3.00
        N 11 OD2 ASP 300 H-donor 3.24
2 –5.777 –27.14 –5.66 ligand–receptor interaction distance
        N 11 OD2 ASP 300 H-donor 2.94
3 –5.466 –26.78 –5.30 ligand–receptor@@ interaction distance
        N 11 OD1 ASP 300 H-donor 3.05
        6-ring 5-ring TRP 59 pi-pi 3.58
        6-ring 6-ring TRP 59 pi-pi 3.99
4 –5.767 –27.90 –5.61 ligand–receptor interaction distance
        N 11 OD1 ASP 300 H-donor 2.97
        N 11 OD2 ASP 300 H-donor 3.26
5 –5.814 –28.06 –5.62 ligand–receptor interaction distance
        N 11 OD1 ASP 300 H-donor 3.05
        N 11 OD2 ASP 300 H-donor 3.00
6 –5.165 –29.75 –5.81 ligand–receptor interaction distance
        N 11 OD1 ASP 197 (A) H-donor 3.02
        5-ring CB ALA 198 (A) pi-H 4.67
7 –5.468 –30.35 –6.15 ligand–receptor interaction distance
        5-ring CB TYR 62 pi-H 4.04
8 –5.6 –34.41 –5.98 ligand–receptor interaction distance
        N 11 OE1 GLU 233 H-donor 2.4
        6-ring CB TRP 59 pi-H 3.3
        6-ring CD1 LEU 162 pi-H 3.6
9 –5.685 –26.76 –5.41 ligand–receptor interaction distance
        N 11 OD1 ASP 300 (A) H-donor 3.10
        N 11 OD2 ASP 300 (A) H-donor 2.94
10 –5.296 –35.44 –6.28 ligand–receptor interaction distance
        N 20 OD1 ASP 300 H-donor 3.18
        5-ring CB TRP 59 pi-H 3.87
11 –6.48 –33.37 –6.32 ligand–receptor interaction distance
        N 11 OD1 ASP 300 H-donor 3.04
        N 11 OD2 ASP 300 H-donor 3.11
        C 13 6-ring TYR 62 H-pi 4.22
12 –6.756 –38.25 –6.92 ligand–receptor interaction distance
12       N 11 OE2 GLU 240 H-donor 3.08
13 –5.135 –29.03 –5.80 ligand–receptor interaction distance
        N 11 OD1 ASP 197 H-donor 2.91
        BR 33 OD2 ASP 356 H-donor 3.2
14 –5.212 –28.85 –5.99 ligand–receptor interaction distance
        O 22 CE1 HIS 201 H-acceptor 3.23
15 –5.625 –27.84 –5.61 ligand–receptor interaction distance N 11 OD2 ASP 300 H-donor 1.74
        6-ring CD2 LEU 165 pi-H 2.8
        5-ring CB ALA 198 pi-H 3.13
        6-ring CE1 HIS 201 pi-H 3.95
16 –5.444 –27.69 –5.73 ligand–receptor interaction distance
        N 11 OD1 ASP 197 H-donor 2.99
        6-ring CD1 LEU 162 pi-H 4.79
17 –5.35 –25.44 –5.06 ligand–receptor interaction distance
        N 11 OD1 ASP 300 H-donor 3.08
18 –5.066 –31.00 –5.78 ligand–receptor interaction distance
        N 20 OD1 ASP 300 H-donor 3.09
19 –5.331 –28.92 –5.81 ligand–receptor interaction distance
        I 33 OD2 ASP 356 H-donor 3.91
        5-ring CB ALA 198 pi-H 4.70
20 –5.221 –31.46 –5.89 ligand–receptor interaction distance
        N 20 OD1 ASP 300 H-donor 2.89
21 –5.6 –32.31 –5.99 ligand–receptor interaction distance
        N 20 OD1 ASP 300 H-donor 1.75
        O 22 NH2 ARG 195 H-acceptor 1.89
        O 22 NE2 HIS 299 H-acceptor 2.00
22 –5.807 –32.81 –6.40 ligand–receptor interaction distance
        N 11 OD1 ASP 300 H-donor 3.02
        6-ring 5-ring TRP 59 pi-pi 3.71
23 –5.683 –26.56 –5.48 ligand–receptor interaction distance
        N 11 OD2 ASP 300 H-donor 3.07
        C 13 6-ring TYR 62 H-pi 4.15
24 –5.658 –32.99 –5.75 ligand–receptor interaction distance
        N 11 OE1 GLU 233 H-donor 2.5
        6-ring CB TRP 59 pi-H 3.4
        6-ring CD1 LEU 162 pi-H 3.6