Discovery of novel 1,2,3-triazole derivatives as anticancer agents using QSAR and in silico structural modification

Prachayasittikul, Veda; Pingaew, Ratchanok; Anuwongcharoen, Nuttapat; Worachartcheewan, Apilak; Nantasenamat, Chanin; Prachayasittikul, Supaluk; Ruchirawat, Somsak; Prachayasittikul, Virapong

doi:10.1186/s40064-015-1352-5

SpringerPlus

Table 1 Experimental cytotoxic activity of triazoles 1–32 against four cancer cell lines

From: Discovery of novel 1,2,3-triazole derivatives as anticancer agents using QSAR and in silico structural modification

Compound	IC₅₀ (μM)
Compound	HuCCA-1	HepG2	A549	MOLT-3
1	8.65 ± 1.70^b	9.07 ± 1.15^b	34.54 ± 0.89^c	Inactive^d
2	Inactive^d	57.54 ± 8.66^c	Inactive^d	Inactive^d
3	Inactive^d	28.21 ± 2.89^c	Inactive^d	74.23 ± 5.08^c
4	Inactive^d	81.75 ± 2.89^c	Inactive^d	Inactive^d
5	87.89 ± 0.92^c	100.54 ± 2.12^c	Inactive^d	32.02 ± 0.76^c
6	Inactive^d	Inactive^d	Inactive^d	61.42 ± 1.01^c
7	Inactive^d	41.62 ± 1.15^c	Inactive^d	34.24 ± 3.11^c
8	Inactive^d	49.40 ± 4.04^c	Inactive^d	8.81 ± 0.42^b
9	Inactive^d	57.52 ± 6.51^c	79.18 ± 14.15^c	9.22 ± 0.48^b
10	Inactive^d	34.51 ± 4.36^c	39.04 ± 0.37^c	10.33 ± 0.08^c
11	16.12 ± 0.71^c	12.44 ± 1.71^c	19.60 ± 2.33^c	88.97 ± 3.42^c
12	Inactive^d	Inactive^d	Inactive^d	10.65 ± 0.48^c
13	Inactive^d	23.89 ± 3.00^c	18.19 ± 0.35^c	60.99 ± 6.66^c
14	Inactive^d	Inactive^d	28.03 ± 1.63^c	17.43 ± 0.41^c
15	Inactive^d	Inactive^d	Inactive^d	10.10 ± 0.27^c
16	51.35 ± 5.66^c	Inactive^d	Inactive^d	Inactive^d
17	Inactive^d	6.50 ± 0.14^b	Inactive^d	Inactive^d
18	Inactive^d	60.48 ± 14.14^c	Inactive^d	Inactive^d
19	Inactive^d	Inactive^d	66.30 ± 0.70^c	Inactive^d
20	30.16 ± 4.07^c	19.12 ± 3.06^c	14.90 ± 1.02^c	21.86 ± 3.67^c
21	0.63 ± 0.04^a,e	12.36 ± 1.97^c	0.57 ± 0.02^a,e	18.63 ± 1.62^c
22	Inactive^d	5.27 ± 0.71^b	59.07 ± 11.31^c	Inactive^d
23	24.80 ± 2.19^c	Inactive^d	25.29 ± 10.78^c	80.78 ± 10.23^c
24	72.0 ± 10.54^c	31.79 ± 2.89^c	41.04 ± 9.40^c	Inactive^d
25	Inactive^d	2.57 ± 0.99^b	Inactive^d	Inactive^d
26	Inactive^d	1.26 ± 0.42^b	Inactive^d	36.35 ± 1.36^c
27	39.71 ± 1.48^c	1.48 ± 0.61^b	27.21 ± 1.77^c	Inactive^d
28	inactive^d	0.56 ± 0.01^a,e	Inactive^d	Inactive^d
29	4.79 ± 0.28^b	3.37 ± 0.96^b	8.43 ± 2.79^b	11.74 ± 4.97^c
30	31.09 ± 8.91^c	12.49 ± 2.47^c	31.84 ± 8.13^c	34.12 ± 0.97^c
31	76.15 ± 1.77^c	41.36 ± 2.89^c	31.91 ± 9.76^c	5.82 ± 0.85^b
32	39.98 ± 4.03^c	Inactive^d	Inactive^d	5.50 ± 0.61^b,e
Etoposide^f	–^g	30.16 ± 0.50	–^g	0.051 ± 0.002
Doxorubixin^f	0.83 ± 0.07	0.79 ± 0.08	0.44 ± 0.01	–^g

The compounds (1–32) were classified by their IC₅₀ values into four classes i.e., highly active (IC₅₀ < 1 µM), moderately active (1 µM < IC₅₀ < 10 µM), weakly active (IC₅₀ > 10 µM) (Pérez-Sacau et al. 2007) and inactive (IC₅₀ > 50 µg/mL) (Prachayasittikul et al. 2014). All inactive compounds were excluded from the QSAR analysis. Four QSAR models were separately constructed based on experimental testing against four cancer cell lines
^aHighly active compound
^bModerately active compound
^cWeakly active compound
^dInactive compound
^eThe most potent compound against each cell line
^fReference drugs
^gNot tested

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