11th International Congress of the Turkish Society of Toxicology (TST), Antalya, Türkiye, 2 - 05 Kasım 2022, ss.67
Computational methods
present an advantage of estimating the bioavailability and safety of drug
candidates and selecting better lead compounds even before they are synthesized
and undergo preclinical tests and clinical trials. The computational models that
can predict ADME/Tox profiles have become an alternative and complementary
approach to existing in vitro and in vivo toxicity tests, thereby
minimizing the need for animal testing, reducing the cost and time of relevant
tests, and improving bioavailability/toxicity prediction and efficacy/safety
assessments. In silico drug design
and development studies that focus on the treatment of COVID-19 increase day by
day. Some old drugs and newly designed molecules are investigated in silico for the therapeutic potential
against SARS-CoV-2 and their safety by different research groups. In this
presentation, our in silico ADME/Tox
profile studies of anti- SARS-CoV-2 agents will be discussed in detail based on
different safety parameters including structural alerts, carcinogenicity,
mutagenicity, and target organ toxicity.