Table 4 Gibbs free binding energies of best-scored compounds with the AcCYP51 active site.

From: Combating the causative agent of amoebic keratitis, Acanthamoeba castellanii, using Padina pavonica alcoholic extract: toxicokinetic and molecular docking approaches

Number

Compound

Binding energy (KJ/mol)

1

1,3,5-triazine-2,4-diamine, 6-chloro-N-ethyl

− 5.22

2

Ethyl iso-allocholate

− 7.1

3

Flavone 5,7-OH,3',4'-OME

− 7.61

4

3',4',7-Trimethylquercetin

− 7.44

5

Flavone 4'-OH,5-OH,7- di-O-glucoside

− 7.88

6

6,8-Di-C-á-Glucosylluteolin

− 8.25

7

Methyl (2S,12bR)-2-((Z)-1-hydroxybut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

− 7.3

8

Tetraneurin A

− 7.65

9

Isochiapin B

− 7.21

10

Strychanes

− 7.92

11

2-Acetyl-3-(2-cinnamido)ethyl-7-methoxyindole

− 8.21

12

Isavuconazole (Standard)

− 8.8

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