Skip to main content
. 2020 Jun 25;5(26):16076–16084. doi: 10.1021/acsomega.0c01581

Table 3. Descriptors Associated with Toxicity Computed in This Work and the Output.

descriptor description output
hERG I/II inhibition The hERG (human ether-a-go-go-related gene) encodes a potassium ion (K+) channel and is associated with increased duration of ventricular repolarization and prolongation of the QT interval, which could cause arrhythmia and more severe heart failure.39 Structurally and functionally unrelated drugs have been shown to block hERG channels, and some of these have been withdrawn from the market40 If a compound is likely to be an hERG I/II inhibitor
Ames toxicity It is used to assess the potential carcinogenic effect of chemicals using Salmonella typhimurium. When these mutant bacterial cells are treated with mutagenic chemicals, it causes a reversal of mutation in bacterial cells, which enables bacteria to grow on a media lacking in histidine. More potency of a chemical leads to more cells forming colonies on Agar media41 If a compound would present a positive result in the Ames toxicity assay
hepatotoxicity The liver plays a critical role in energy exchange and the biotransformation of xenobiotics. Liver suffering from damage always disrupt the normal metabolism and even lead to their failure42 The server classifies compounds as hepatotoxic if they have at least one pathologic or physiologic effect associated with the disruption of the normal activity of the liver