Computational Analysis of Gynura bicolor Bioactive Compounds as Dipeptidyl Peptidase-IV Inhibitor

Table 4

Calculated total energy (Kcal/mol) of G. bicolor compounds, gliptin drugs, and diprotin-A on DPPIV inhibitor (PDB ID: 4A5S) using iGEMDOCK software.

Ligands	Total energy	H-bond	VDW	Elec	Rank
5-O-Caffeoylquinic acid	−134.3	−44.81	−86.65	−2.81	2
trans-5-p-Coumaroylquinic acid	−118.2	−31.7	−83.24	−3.3	3
cis-5-p-Coumaroylquinic acid	−110.1	−35.87	−76.41	2.17	7
3,4-Dicaffeoylquinic acid	−149.9	−43.64	−102.79	−3.51	1
3-Caffeoylquinic acid	−114.7	−38.33	−74.7	−1.71	4
Sitagliptin	−91.2	−11.45	−79.7	0	11
Linagliptin	−113.6	−22.47	−91.1	0	5
Anagliptin	−102.2	−25.25	−76.96	0	10
Saxagliptin	−105.1	−22.63	−82.5	0	8
Alogliptin	−112.3	−8.84	−103.47	0	6
Diprotin-A	−104.2	−31.52	−70.61	−2.1	9

Total energy in Kcal/mol. Van der Waals interaction (VDW, Kcal/mol), hydrogen bonding (H-Bond, Kcal/mol), electrostatic interactions (Elec, Kcal/mol), average conpair, and rank (based on total energy). Total energy = VDW + H-Bond + Elec.