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In-silico green toxicology approach toward discovering safer ligands for development of safe-by-design metal-organic frameworks.
Khezri, Reyhane; Jamaleddin Shahtaheri, Seyed; Khezri, Elahe; Niknam Shahrak, Mahdi; Khadem, Monireh.
Afiliación
  • Khezri R; Department of Occupational Health Engineering, School of Public Health, Tehran University of Medical Sciences, Tehran, Iran.
  • Jamaleddin Shahtaheri S; Department of Occupational Health Engineering, School of Public Health, Tehran University of Medical Sciences, Tehran, Iran.
  • Khezri E; Student Research Committee, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran.
  • Niknam Shahrak M; Department of Chemical Engineering, Faculty of Advanced Technologies, Quchan University of Technology, Quchan, Iran.
  • Khadem M; Department of Occupational Health Engineering, School of Public Health, Tehran University of Medical Sciences, Tehran, Iran.
Toxicol Mech Methods ; 34(7): 821-832, 2024 Sep.
Article en En | MEDLINE | ID: mdl-38725267
ABSTRACT
A vast variety of chemical compounds have been fabricated and commercialized, they not only result in industrial exposure during manufacturing and usage, but also have environmental impacts throughout their whole life cycle. Consequently, attempts to assess the risk of chemicals in terms of toxicology have never ceased. In-silico toxicology, also known as predictive toxicology, has advanced significantly over the last decade as a result of the drawbacks of experimental investigations. In this study, ProTox-III was applied to predict the toxicity of the ligands used for metal-organic framework (MOF) design and synthesis. Initially, 35 ligands, that have been frequently utilized for MOF synthesis and fabrication, were selected. Subsequently, canonical simplified molecular-input line-entry system (SMILES) of ligands were extracted from the PUBCHEM database and inserted into the ProTox-III online server. Ultimately, webserver outputs including LD50 and the probability of toxicological endpoints (cytotoxicity, carcinogenicity, mutagenicity, immunotoxicity, and ecotoxicity) were obtained and organized. According to retrieved LD50 data, the safest ligand was 5-hydroxyisophthalic. In contrast, the most hazardous ligand was 5-chlorobenzimidazole, with an LD50 of 8 mg/kg. Among evaluated endpoints, ecotoxicity was the most active and was detected in several imidazolate ligands. This data can open new horizons in design and development of green MOFs.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación por Computador / Estructuras Metalorgánicas Límite: Animals / Humans Idioma: En Revista: Toxicol Mech Methods Asunto de la revista: TOXICOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: Irán Pais de publicación: Reino Unido
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación por Computador / Estructuras Metalorgánicas Límite: Animals / Humans Idioma: En Revista: Toxicol Mech Methods Asunto de la revista: TOXICOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: Irán Pais de publicación: Reino Unido