{"title":"利用硅模型评价天然水中农药残留、药物和代谢物的毒性","authors":"M. Alves, Lívia Streit, T. Pizzolato","doi":"10.21577/0100-4042.20230062","DOIUrl":null,"url":null,"abstract":"WORKFLOW OF IN SILICO MODELS TO EVALUATE THE TOXICITY OF PESTICIDE RESIDUES, DRUGS AND METABOLITES IN NATURAL WATERS. Constantly we have to deal with an exponential increase in the amount of different chemical compounds that industries synthesize and manufacture, such as drugs, pesticides, persistent organic pollutants, preservatives, and personal hygiene products. Many of these chemical substances are biologically active and interact with biomolecules, such as proteins, through specific mechanisms that lead to different biological responses. Due to the inherent risk of many compounds to the environment and to humans, their toxicological activities must be evaluated. In order to evaluate the biological activity of molecules, three types of experiments can be used: in vivo (e.g., animal tests); in vitro (e.g., cell tissue culture); and in silico simulations. In vivo and in vitro experiments are time-consuming and expensive processes, in addition to causing ethical discussions and debates. An alternative to avoid these setbacks is the use of in silico models. The scientific community thus begins to use in silico models as a possible alternative, developing a large number of models and strategies capable of predicting the toxicological properties of several chemical compounds. This review discusses methods that employ in silico models to assess and predict the possible effects of contaminants found in natural waters.","PeriodicalId":49641,"journal":{"name":"Quimica Nova","volume":null,"pages":null},"PeriodicalIF":0.5000,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"UTILIZAÇÃO DE MODELOS IN SILICO PARA AVALIAÇÃO DA TOXICIDADE DE RESÍDUOS DE AGROTÓXICOS, FÁRMACOS E METABÓLITOS EM ÁGUAS NATURAIS\",\"authors\":\"M. Alves, Lívia Streit, T. Pizzolato\",\"doi\":\"10.21577/0100-4042.20230062\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"WORKFLOW OF IN SILICO MODELS TO EVALUATE THE TOXICITY OF PESTICIDE RESIDUES, DRUGS AND METABOLITES IN NATURAL WATERS. Constantly we have to deal with an exponential increase in the amount of different chemical compounds that industries synthesize and manufacture, such as drugs, pesticides, persistent organic pollutants, preservatives, and personal hygiene products. Many of these chemical substances are biologically active and interact with biomolecules, such as proteins, through specific mechanisms that lead to different biological responses. Due to the inherent risk of many compounds to the environment and to humans, their toxicological activities must be evaluated. In order to evaluate the biological activity of molecules, three types of experiments can be used: in vivo (e.g., animal tests); in vitro (e.g., cell tissue culture); and in silico simulations. In vivo and in vitro experiments are time-consuming and expensive processes, in addition to causing ethical discussions and debates. An alternative to avoid these setbacks is the use of in silico models. The scientific community thus begins to use in silico models as a possible alternative, developing a large number of models and strategies capable of predicting the toxicological properties of several chemical compounds. This review discusses methods that employ in silico models to assess and predict the possible effects of contaminants found in natural waters.\",\"PeriodicalId\":49641,\"journal\":{\"name\":\"Quimica Nova\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2023-10-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Quimica Nova\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.21577/0100-4042.20230062\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Quimica Nova","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.21577/0100-4042.20230062","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
UTILIZAÇÃO DE MODELOS IN SILICO PARA AVALIAÇÃO DA TOXICIDADE DE RESÍDUOS DE AGROTÓXICOS, FÁRMACOS E METABÓLITOS EM ÁGUAS NATURAIS
WORKFLOW OF IN SILICO MODELS TO EVALUATE THE TOXICITY OF PESTICIDE RESIDUES, DRUGS AND METABOLITES IN NATURAL WATERS. Constantly we have to deal with an exponential increase in the amount of different chemical compounds that industries synthesize and manufacture, such as drugs, pesticides, persistent organic pollutants, preservatives, and personal hygiene products. Many of these chemical substances are biologically active and interact with biomolecules, such as proteins, through specific mechanisms that lead to different biological responses. Due to the inherent risk of many compounds to the environment and to humans, their toxicological activities must be evaluated. In order to evaluate the biological activity of molecules, three types of experiments can be used: in vivo (e.g., animal tests); in vitro (e.g., cell tissue culture); and in silico simulations. In vivo and in vitro experiments are time-consuming and expensive processes, in addition to causing ethical discussions and debates. An alternative to avoid these setbacks is the use of in silico models. The scientific community thus begins to use in silico models as a possible alternative, developing a large number of models and strategies capable of predicting the toxicological properties of several chemical compounds. This review discusses methods that employ in silico models to assess and predict the possible effects of contaminants found in natural waters.
期刊介绍:
Química Nova publishes in portuguese, spanish and english, original research articles, revisions, technical notes and articles about education in chemistry. All the manuscripts submitted to QN are evaluated by, at least, two reviewers (from Brazil and abroad) of recognized expertise in the field of chemistry involved in the manuscript. The Editorial Council can be eventually asked to review manuscripts. Editors are responsible for the final edition of QN.