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Table 4 Carcinogenicity and mutagenicity of AMES test and hERG inhibition prediction for the ART-THY hybrids, parental and control compounds

From: Computational approach towards the design of artemisinin–thymoquinone hybrids against main protease of SARS-COV-2

Compound name

Mutagenicity (Ames test)

Carcinogenicity

hERG inhibition

Mouse

Rat

Parental ligands

ART

Mutagen

Negative

Positive

Low risk

ARA

Non-mutagen

Negative

Positive

Low risk

THY

Mutagen

Positive

Positive

Low risk

Artemisinin–thymoquinone hybrids

T1

Non-mutagen

Negative

Positive

Low risk

T2

Non-mutagen

Negative

Positive

Low risk

T3

Non-mutagen

Negative

Positive

Low risk

T4

Non-mutagen

Negative

Positive

Low risk

T5

Non-mutagen

Negative

Positive

Low risk

T6

Non-mutagen

Negative

Negative

Low risk

T7

Non-mutagen

Negative

Negative

Low risk

Control-ligands

ANK

Mutagen

Positive

Negative

Ambiguous

AZT

Non-mutagen

Negative

Negative

Ambiguous

BRT

Mutagen

Negative

Negative

Medium risk

CLQ

Mutagen

Negative

Positive

Medium risk

RDS

Non-mutagen

Negative

Negative

Ambiguous

  1. AZT azithromycin, BRT baricitinib, RDS remdesivir, ANK anakinra, CLQ chloroquine, ART artemisin, ARA artemisin acid, THY thymoquinone