Computational Analysis of Gynura bicolor Bioactive Compounds as Dipeptidyl Peptidase-IV Inhibitor
Table 3
Calculated binding energy (KJ/mol) of G. bicolor compounds, gliptin drugs, and diprotin-A on DPPIV inhibitor (PDB ID: 4A5S) using Lead IT software.
Ligands
Score
Match
Lipo
Ambig
Clash
Rot
5-O-Caffeoylquinic acid
−27.3288
−33.6824
−7.5070
−7.2838
5.9444
9.800
trans-5-p-Coumaroylquinic acid
−27.1177
−31.2300
−7.3174
−7.9231
2.7528
11.200
cis-5-p-Coumaroylquinic acid
−22.2267
−32.6442
−3.4542
−4.6060
3.2777
9.800
3,4-Dicaffeoylquinic acid
−27.1703
−33.4586
−8.8033
−8.8360
3.1276
15.400
3-Caffeoylquinic acid
−29.0750
−33.9425
−6.8680
−7.5393
2.6748
11.200
Sitagliptin
−25.0414
−23.2457
−10.2325
−9.7454
4.3823
8.400
Linagliptin
−27.5774
−26.5346
−10.3421
−9.2890
6.1882
7.000
Anagliptin
−31.8807
−31.9031
−12.7153
−7.2000
7.5376
7.000
Saxagliptin
−23.4595
−23.8361
−6.4052
−8.3097
4.0915
5.600
Alogliptin
−29.7682
−25.9364
−8.3468
−8.2281
3.1431
4.200
Diprotin-A
−30.6185
−36.7587
−7.6816
−8.5830
4.4048
12.600
Score: the total score of the docking solution. Match: contribution of the matched interacting groups. Lipo: contribution of the lipophilic contact area. Ambig: contribution of the lipophilic-hydrophilic or ambiguous contact area. Clash: contribution of the clash penalty. Rot: ligand conformational entropy score (Rot).