Table 4.
Ligand | Experimental | AutoDock4 | MF-FEB | ||
---|---|---|---|---|---|
ΔGexp (kcal/mol) | Score (kcal/mol) | Δ ΔGbinding (kcal/mol) | ΔGsite (kcal/mol) | ΔGsolvation (kcal/mol) | |
n-butylbenzene | −6.70 ± 0.02 | −6.20 | −3.5 ± 0.4 | −4.6 ± 0.2 | −1.0 ± 0.5 |
propylbenzene | −6.55 ± 0.02 | −5.46 | −8.3 ± 0.6 | −9.1 ± 0.7 | −0.8 ± 0.1 |
isobutylbenzene | −6.51 ± 0.06 | −5.50 | −3.9 ± 0.6 | −5.3 ± 0.5 | −1.4 ± 0.3 |
ethylbenzene | −5.76 ± 0.07 | −4.84 | −7.3 ± 0.2 | −8.5 ± 0.3 | −1.2 ± 0.2 |
thianaphthene | −5.71 ± 0.05 | −5.07 | −7.0 ± 0.5 | −10.0 ± 0.2 | −3.0 ± 0.4 |
toluene | −5.52 ± 0.04 | −4.19 | −6.4 ± 0.4 | −7.6 ± 0.06 | −1.1 ± 0.4 |
benzofuran | −5.46 ± 0.03 | −4.69 | −5.5 ± 0.6 | −9.5 ± 0.5 | −4.0 ± 0.2 |
4-ethyltoluene | −5.42 ± 0.01 | −5.77 | −7.3 ± 0.1 | −8.6 ± 0.06 | −1.2 ± 0.03 |
benzene | −5.19 ± 0.16 | −3.72 | −4.5 ± 1.1 | −5.2 ± 1.2 | −0.7 ± 0.2 |
indene | −5.13 ± 0.01 | −5.03 | −6.1 ± 1.0 | −9.3 ± 0.3 | −3.2 ± 0.6 |
3-ethyltoluene | −5.12 ± 0.02 | −5.72 | −6.6 ± 0.4 | −7.7 ± 0.2 | −1.1 ± 0.3 |
indole | −4.89 ± 0.06 | −4.85 | −3.0 ± 0.2 | −10.2 ± 0.2 | −7.2 ± 0.3 |
m-xylene | −4.75 ± 0.15 | −4.33 | −5.2 ± 0.4 | −6.1 ± 0.2 | −0.9 ± 0.3 |
p-xylene | −4.67 ± 0.06 | −4.37 | −4.2 ± 1.0 | −5.3 ± 1.2 | −1.1 ± 0.4 |
o-xylene | −4.60 ± 0.06 | −4.50 | −5.9 ± 2.4 | −6.9 ± 2.5 | −1.2 ± 0.4 |
2-ethyltoluene | −4.56 ± 0.06 | −5.53 | −6.9 ± 0.9 | −7.9 ± 0.5 | −1.0 ± 0.7 |
pyridine | NB | −3.30 | −1.0 ± 0.4 | −5.4 ± 0.4 | −4.4 ± 0.3 |
phenol | NB | −4.10 | −1.1 ± 0.4 | −7.4 ± 0.3 | −6.2 ± 0.2 |
cyclohexane | NB | −4.07 | −1.6 ± 1.1 | −0.2 ± 1.6 | 1.4 ± 0.5 |
p-cresol | NB | −4.55 | −2.0 ± 0.3 | −7.9 ± 0.6 | −5.9 ± 0.3 |
1,1-diethylurea | NB | −3.96 | 2.2 ± 0.5 | −8.8 ± 0.4 | −11.0 ± 0.8 |
aniline | NB | −3.99 | −3.0 ± 0.8 | −8.7 ± 0.5 | −5.7 ± 0.3 |
benzyl alcohol | NB | −4.47 | −0.02 ± 1.3 | −7.4 ± 0.9 | −7.4 ± 0.5 |
trans- cinnamaldehyde | NB | −5.56 | −1.8 ± 0.4 | −8.0 ± 0.12 | −6.3 ± 0.4 |
tert- butylbenzene | NB | −5.09 | −6.7 ± 1.3 | −8.1 ± 1.2 | −1.4 ± 0.3 |
ethanol | NB | −2.13 | 5.6 ± 0.1 | 2.3 ± 0.2 | −3.4 ± 0.3 |
quinoline | NB | −5.01 | −3.7 ± 0.5 | −10.2 ± 0.7 | −6.5 ± 0.2 |
1-heptoanol | NB | −5.19 | −4.8 ± 0.6 | −8.0 ± 0.9 | −3.3 ± 0.6 |
azulene | NB | −5.38 | −0.8 ± 0.3 | −4.6 ± 0.3 | −3.8 ± 0.1 |
furan | NB | −2.76 | −3.7 ± 0.3 | −4.2 ± 0.2 | −0.4 ± 0.1 |
Listed are ΔGexp observations and calculated AutoDock scores and MF-FEB ΔΔGbinding. NB indicates a non-binding molecule (experimentally determined).