Advances in Bioinformatics / 2017 / Article / Tab 4

Research Article

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.

LigandsTotal energyH-bondVDWElecRank

5-O-Caffeoylquinic acid−134.3−44.81−86.65−2.812
trans-5-p-Coumaroylquinic acid−118.2−31.7−83.24−3.33
cis-5-p-Coumaroylquinic acid−110.1−35.87−76.412.177
3,4-Dicaffeoylquinic acid−149.9−43.64−102.79−3.511
3-Caffeoylquinic acid−114.7−38.33−74.7−1.714
Sitagliptin−91.2−11.45−79.7011
Linagliptin−113.6−22.47−91.105
Anagliptin−102.2−25.25−76.96010
Saxagliptin−105.1−22.63−82.508
Alogliptin−112.3−8.84−103.4706
Diprotin-A−104.2−31.52−70.61−2.19

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.

Article of the Year Award: Outstanding research contributions of 2020, as selected by our Chief Editors. Read the winning articles.