Abstract

COMPUTATIONAL ESTIMATION OF COMPOUNDS TOXICITY (IN SILICO TOXICOLOGY)

Um-Salam Basheer Mahmood* and Hayya Kadium Talib

Abstract

Nowadays, chemicals are introducing for use that are exceeding the capacities of authorities responsible for checking their safety, use and toxicity. So computational methods which were built on huge wet lab data and statistics were introduced for management. These methods were adopted by many authorities such as World Health Organization (WHO), Food and Drug Administration (FDA), Environmental Protection Agency (EPA) and others. In this review, computational software used by above authorities such as LAZAR to measure carcinogenicity in different species, which gives binary results ―Active, In active‖, Carcino Pred-EL and TEST software (2016 version) to measure the mutagenicity and teratogenicity (Developmental Toxicity) in living organisms. The study screened about 180 chemicals, distributed in general chemicals groups and drugs. Some of them were carcinogens, mutagens or teratogens, and some had no activities as in benign molecules (Negative control). The highest positive carcinogens were recorded for toxin group (66.7%), the rest were in between.

Keywords: In silico Toxicology, Drugs, QSAR models, carcinogenicity, teratogenicity.