Skip to main content

Table 4 QSAR results for cytotoxic activity of titanocenes against HeLa, K562, and Fem-x cell lines (experimental activitiesA and p A, predicted activitiesp A ( pred .) , and the differences between experimental and predicted activities, Δp A)

From: Titanocene / cyclodextrin supramolecular systems: a theoretical approach

No(a)

Code

A 1

A 2

A 3

pA 1 (b)

pA 2 (b)

pA 3 (b)

pA 1 ( pred .) (b)

pA 2 ( pred .) (b)

pA 3 ( pred .) (b)

pA 2 , Rf ( pred .) (b)

ΔpA 1 (b)

ΔpA 2 (b)

ΔpA 3 (b)

ΔpA 2 , Rf (b)

  

( IC 50 , HeLa , μM) (b)

( IC 50 , K562 , μM) (b)

( IC 50 , Fem - x , μM) (b)

           

1

01TC

79.2±6.9

63.7±9.5

134.3±18.1

4.10

4.20

3.87

3.99

4.13

3.97

4.18

0.11

0.07

−0.10

0.02

2

02TC

108.6±8.6

59.4±8

116.3±8.7

3.96

4.23

3.93

3.95

4.09

3.94

4.04

0.01

0.14

−0.01

0.19

3

03TC

189±13.1

155.2±8.7

200

3.72

3.81

3.70

3.65

3.79

3.77

3.89

0.07

0.02

−0.07

−0.08

4

08TC

135±6

66±6

96±4

3.87

4.18

4.02

3.90

4.04

3.92

4.23

−0.03

0.14

0.11

−0.05

5

09TC

154±4

73±1

106±5

3.81

4.14

3.97

4.13

4.27

4.04

4.21

−0.32

−0.13

−0.07

−0.07

6

10TC

109±9

59±8

116±9

3.96

4.23

3.94

3.95

4.09

3.94

4.04

0.01

0.14

−0.00

0.19

7

11TC

117±3

88±4

101±9

3.93

4.06

4.00

3.96

4.10

3.95

4.17

−0.03

−0.04

0.05

−0.11

8

18TC

200

200

 

3.70

3.70

 

3.83

3.97

 

3.79

−0.13

−0.27

 

−0.09

9

23TC

114.2±57

  

3.94

  

3.75

   

0.19

   

10

24TC

55.9±16.2

  

4.25

  

4.53

   

−0.28

   

11

26TC

10.8±0.6

  

4.97

  

4.53

   

0.45

   
  1. (a) Compounds No 1–3 are selected from reference [16], compounds No 4–8 from [17], and compounds No 9–11 from [22].
  2. (b)A (IC 50 , μM) – the in vitro cytotoxic activity (±SD) of titanocenes selected from references [16, 17, 22]; pA – the logarithm of the inverse inhibitory concentration 50%, pIC 50 = log(1/IC 50 ); pA pred. – the predicted cytotoxic activity (as the logarithm of the predicted inverse inhibitory concentration 50%, pA pred. = pIC 50, pred. = log(1/IC 50,pred. ); ΔpA – the difference between experimental and predicted activities (as the logarithm of the inverse inhibitory concentration 50%), ΔpA = pA – pA pred.