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Table 11 The predicted toxicity for curcumin, trans-resveratrol, quercetin and (1 s,4 s)-eucalyptol using: (1) ProTox-II and (2) Pred-hERG softwares

From: Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study

 

Curcumin

Trans-resveratrol

Quercetin

(1 s,4 s)-Eucalyptol

(1) ProTox-II

 Predicted LD50 (mg/kg)

2000

1560

159

2480

 Predicted toxicity class

4

4

3

5

 Average similarity (%)

100

69.97

100

100

 Prediction accuracy (%)

100

68.07

100

100

(2) Pred-hERG

 Prediction/Potency

Non-cardiotoxic

Non-cardiotoxic

Non-cardiotoxic

Potential cardiotoxic (Weak or moderate)

 Confidence (%)

70

60

60

80

 Applicability domain (AD)

Yes (Value = 0.28 and limit = 0.26)

No (Value = 0.21 and limit = 0.26)

No (Value = 0.19 and limit = 0.26)

No (Value = 0.16 and limit = 0.26)