. 2018 Sep 20;3(9):11455–11468. doi: 10.1021/acsomega.8b01034

Table 2. Results of the Best Poses of the Docking of MA, OA, Compound 18, and NF-κB Inhibitor 6,6-Dimethyl-2-(phenylimino)-6,7-dihydrobenzo[d][1,3]oxathiol-4(5H)-one (BOT) with p52:v-Rel and a Comparison with Experimental IC₅₀ for the Human Colon Carcinoma T-84 Cell Line.

compound	rank^a	fullfitness^b	binding site	ΔG^c	estimated K_d (μM)	experimental IC₅₀ (μM)
MA	0 0	–4218.29	p52	–8.825026	0.34	50.2
MA	1 2	–4202.93	v-Rel	–6.383734	20.81	50.2
OA	0 0	–4225.85	v-Rel	–6.554255	15.61	89.4
BOT	0 0	–4286.02	p52	–7.619894	2.58
18	0 0	–4156.36	p52	–9.658060	0.08	45.6

Rank resulting from the scoring function.

Total energy of the system including solvation.

Computed ΔG of the interaction.

Table 2. Results of the Best Poses of the Docking of MA, OA, Compound 18, and NF-κB Inhibitor 6,6-Dimethyl-2-(phenylimino)-6,7-dihydrobenzo[d][1,3]oxathiol-4(5H)-one (BOT) with p52:v-Rel and a Comparison with Experimental IC50 for the Human Colon Carcinoma T-84 Cell Line.