Avaliação in silico Toxicológica Ambiental e Humana e Estudo in silico da Biodisponibilidade oral para o Antibiótico Veterinário Doxiciclina
Avaliação in silico Toxicológica Ambiental e Humana e Estudo in silico da Biodisponibilidade oral para o Antibiótico Veterinário Doxiciclina
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DOI: https://doi.org/10.22533/at.ed.8275112530051
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Palavras-chave: Antibióticos, Doxiciclina, Contaminação Ambiental, Toxicologia in sílico Humana e Ambiental, Farmacocinética in silico Humana.
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Keywords: Antibiotics, Doxycycline, Environmental Contamination, Human and Environmental In Silico Toxicology, Human In Silico Pharmacokinetics.
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Abstract: Veterinary antibiotics are widely used in animal husbandry, but many are not metabolized, resulting in residues detected in soil, surface water, and groundwater. This study focuses on doxycycline, a common antibiotic in livestock, and uses in silico methodologies to understand its impacts on humans and the environment. The research is justified by the need to evaluate the environmental and human toxicity and oral bioavailability of the drug, given that its indiscriminate use may pose risks to human health and the environment, including the development of resistant bacteria. In silico methodologies allowed us to identify the toxicity of the antibiotic in aquatic organisms and humans, in addition to predicting its oral bioavailability. It was found that doxycycline is not toxic to bees, but is highly toxic to fish and the freshwater protozoan Tetrahymena pyriformis, in addition to being non-biodegradable. Regarding human toxicity, the drug has no toxicity according to the AMES test, is not carcinogenic and has low acute oral toxicity. The study revealed unpromising results for the antibiotic doxycycline, since it violates two parameters of the Lipinski Rule (polar topological area and hydrogen bond donor sites), therefore it does not present a good prediction regarding the oral bioavailability profile. The identified toxicity may have significant implications for aquatic fauna and human health, highlighting the importance of further studies.
- Luiz Frederico Motta
- Diego Ribeiro de Almeida
- Brenda Martins de Freitas Reis
- Ísis Vitória Azevedo Ramos Carvalho