Table 1 Predicted binding affinity (docking scores in kcal/mol) and inhibition constant (Ki in μM) of selected propolis constituents and re-docked control inhibitors against MtDprE1 and MtKasAa.

From: Investigation of the anti-TB potential of selected propolis constituents using a molecular docking approach

 

MtDprE1

MtKasA

Docking score

Ki

Docking score

Ki

Control inhibitor, 0T4

−9.2

0.18

  

Control inhibitor, thiolactomycin

  

−7.9

1.62

Isonymphaeol-C

−9.5

0.11

−9.6

0.09

Isonymphaeol D

−10.1

0.04

−9.7

0.07

Isonymphaeol B

−9.5

0.11

−9.5

0.11

β-Amyrin acetate

−9.9

0.05

−2

>1.104

(+)-Chicoric acid

−9.1

0.21

−9.5

0.11

5-((E)-3,5-dihydroxystyryl)-3-((E)-3,7-dimethylocta-2,6-dien-1-yl) benzene-1,2-diol

−9.2

0.18

−9.4

0.13

(+)-Sesamin

−10.7

0.01

−8.7

0.42

  1. aCompounds within each phytochemical class showing the lowest energy values and ranking better than any of the given control inhibitors are highlighted in bold.
Back to article page