Mehanizmi delovanja tveganih kemijskih struktur za mutagenost in kancerogenost

Knowing the mutagenic and carcinogenic properties of chemicals is very important for their hazard (and risk) assessment. One of the crucial events that trigger genotoxic and sometimes carcinogenic effects is the forming of adducts between chemical compounds and nucleic acids and histones. This review takes a look at the mechanisms related to specific functional groups (structural alerts or toxicophores) that may trigger genotoxic or epigenetic effects in the cells. We present up-to-date information about defined structural alerts with their mechanisms and the software based on this knowledge (QSAR models and classification schemes).Poznavanje mutagenih in rakotvornih lastnosti kemikalij je zelo pomembno za njihovo oceno tveganja in nevarnosti. Eden od ključnih dogodkov, ki sprožijo genotoksični in včasih kancerogeni učinkek je tvorba aduktov med kemikalijami in nukleinskimi kislinami ter histoni. Ta članek povzema pregled mehanizmov povezanih s specifičnimi funkcionalnimi skupinami (strukturnimi alerti ali tveganimi kemijskimi strukturami), ki lahko sprožijo genotoksične ali epigenetske učinke v celicah. Predstavlja aktualne informacije o poznanih strukturnih alertih, njihove mehanizme interakcij z genetskim materialom in programsko opremo, ki na osnovi poznavanja teh mehanizmov z uporabo QSAR modelov in klasifikacijskih shem omogočajo napovedovanje genostoksičnosti še nepoznanih kemikalij

Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances

This article is a review of the use, by regulatory agencies and authorities, of quantitative structure–activity relationships (QSARs) to predict ecologic effects and environmental fate of chemicals. For many years, the U.S. Environmental Protection Agency has been the most prominent regulatory agency using QSARs to predict the ecologic effects and environmental fate of chemicals. However, as increasing numbers of standard QSAR methods are developed and validated to predict ecologic effects and environmental fate of chemicals, it is anticipated that more regulatory agencies and authorities will find them to be acceptable alternatives to chemical testing

Methods to Improve Virtual Screening of Potential Drug Leads for Specific Pharmacodynamic and Toxicological Properties

Ph.DDOCTOR OF PHILOSOPH

Database development and machine learning prediction of pharmaceutical agents

Ph.DDOCTOR OF PHILOSOPH