Table 9 Toxicity, drug-like and lead-like properties of six curcuma compounds as predicted by preADMET, pkCSM and SwissADME.

From: A study of deregulated MMR pathways and anticancer potential of curcuma derivatives using computational approach

Compound ID

Druglikeness

Toxicity(mutagenecity/carcinogenicity)

Lead-likeness

CMC

Lead

MDDR

Lipinski

WDI

Ghose

Veber

Egan

Muegge

Ames

Mice

Rat

Hepato-toxicity

MTD (log mg/kg/day)

91 (CCR)

*

**

#

##

*#

Y

Y

Y

Y

N

-ve

-ve

N

0.329

Y

3

*

**

#

##

*#

Y

Y

Y

Y

N

-ve

-ve

N

− 0.172

Y

88

*

**

#

##

*#

Y

Y

Y

Y

N

-ve

 + ve

N

0.444

Y

EF31 (CL)

*

**

#

##

*#

Y

Y

Y

Y

M

-ve

-ve

N

− 0.161

Y

UBS109

*

**

#

##

*#

Y

Y

Y

Y

M

-ve

-ve

Y

− 0.379

Y

Bisacurone

*

**

#

##

*#

Y

Y

Y

Y

N

-ve

-ve

N

0.705

Y

  1. CCR Curcuma caesia Roxb., CL Curcuma longa L., CMC—*—satisfied, Lead—**—Suitable for binding affinity is > 0.1 µM, MDDR—#- Mid-structure ranges only, Lipinski—##—Suitable, WDI—*#- 90% cut off, Ghose/Veber/Egan/Muegge- Y- Yes; Ames—M- Mutagen, N-Non mutagen/No; Carcinogenicity—+ ve- Positive, -ve—Negative; Hepatotoxicity- Y- yes, N- no; MTD- maximum tolerated dose; Y- yes; Bold- Compound 3 with favourable drug and lead-likeness properties and no toxicity.
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