BioMed Research International / 2014 / Article / Tab 3

Research Article

Synthesis, Characterization and In Vitro Anticancer Activity of C-5 Curcumin Analogues with Potential to Inhibit TNF-α-Induced NF-κB Activation

Table 3

Osiris calculations of new curcumin analogues (3a–3p).

Compound Prediction of toxicity riskMolecular properties calculations
MUTTUMOIRRIREPM.W. D-LD-S

3aGGGG5325.04−6.572.130.29
3bGGGG6006.26−8.043.800.19
3cGGGG6006.26−8.044.590.20
3dGGGG6886.43−8.241.800.16
3eGGGG5685.15−7.202.530.25
3fGGGG5886.30−7.955.780.20
3gYYGG6224.78−7.49−1.470.09
3hGGGG5924.83−6.613.270.28
3iYYGG6824.57−7.53−0.330.11
3jGGGG6486.09−7.986.770.19
3kGGGG6606.05−8.085.700.18
3lGGGG5604.61−6.203.910.32
3mGGGG5885.24−6.892.970.25
3nGGGG6204.40−6.244.600.33
3oGGGG4805.03−6.934.180.24
3pGGGG6804.19−6.275.880.28
CurcuminGGGG3682.97−3.62−3.950.39

G = no toxicity risk; Y = low toxicity risk; R = high toxicity risk; MUT: mutagenic; TUMO: tumorigenic; IRRI: irritant; REP: reproductive effective; Mol. Wt.: molecular weight in g/mol; : log of octanol/water partition coefficient; : solubility; D-L: drug likeness; D-S: drug score.

Article of the Year Award: Outstanding research contributions of 2020, as selected by our Chief Editors. Read the winning articles.