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).