Advances in Bioinformatics / 2017 / Article / Tab 3

Research Article

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.

LigandsScoreMatchLipoAmbigClashRot

5-O-Caffeoylquinic acid−27.3288−33.6824−7.5070−7.28385.94449.800
trans-5-p-Coumaroylquinic acid−27.1177−31.2300−7.3174−7.92312.752811.200
cis-5-p-Coumaroylquinic acid−22.2267−32.6442−3.4542−4.60603.27779.800
3,4-Dicaffeoylquinic acid−27.1703−33.4586−8.8033−8.83603.127615.400
3-Caffeoylquinic acid−29.0750−33.9425−6.8680−7.53932.674811.200
Sitagliptin−25.0414−23.2457−10.2325−9.74544.38238.400
Linagliptin−27.5774−26.5346−10.3421−9.28906.18827.000
Anagliptin−31.8807−31.9031−12.7153−7.20007.53767.000
Saxagliptin−23.4595−23.8361−6.4052−8.30974.09155.600
Alogliptin−29.7682−25.9364−8.3468−8.22813.14314.200
Diprotin-A−30.6185−36.7587−7.6816−8.58304.404812.600

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).

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