Table 1.

Interaction energies and in vitro cytotoxic activities of taxol, 5-fluorouracil, tamoxifen, griseofulvin 1, compound 3, and target compounds 5–10.

Compound name/number	Isomer	ΔG (Kcal/mole)	IC50 (μM) against HCT116	IC50 (μM) against MCF-7
5-Fluorouracil	—	n.t.	19.50	n.t.
Tamoxifen	—	n.t.	n.t.	10.00
Taxol	—	−7.9426	n.t.	n.t.
Griseofulvin	—	−6.1399	35.50	69.00
3	—	−6.9434	35.80	32.80
5	E	−7.0208	>100	20.70
	Z	−7.1249
6	E	−6.6714	87.84	55.87
	Z	−6.6542
7	E	−6.7421	85.60	54.54
	Z	−6.7534
8	E	−7.2516	39.80	25.30
	Z	−7.2894
9	E	−7.3765	10.50	21.50
	Z	−7.3482
10	E	−7.4810	8.39	14.50
	Z	−7.5143

n.t.: not tested.