In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure
As a result of the synthesis, three new solids, cobalt (II) coordination compounds with benzimidazole derivatives, and chlorides were obtained. The ligands that were used in the synthesis were specially synthesized and were commercially unavailable. During the synthesis, a single crystal of the comp...
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MDPI AG
2022-11-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/22/8011 |
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| author | Anita Raducka Marcin Świątkowski Katarzyna Gobis Paweł Szymański Agnieszka Czylkowska |
| author_facet | Anita Raducka Marcin Świątkowski Katarzyna Gobis Paweł Szymański Agnieszka Czylkowska |
| author_sort | Anita Raducka |
| collection | DOAJ |
| description | As a result of the synthesis, three new solids, cobalt (II) coordination compounds with benzimidazole derivatives, and chlorides were obtained. The ligands that were used in the synthesis were specially synthesized and were commercially unavailable. During the synthesis, a single crystal of the complex with the <b>L1</b> ligand was obtained and the crystal structure was refined. All coordination compounds were characterized by elemental analysis, infrared spectroscopy, and thermogravimetric analysis. All the obtained data allowed one to determine the formulas of the new compounds, as well as to determine the method of metal–ligand coordination. Thermal analysis allowed to know the temperature stability of the compounds, solids intermediate and final products of pyrolysis. Additionally, volatile decomposition and fragmentation products have been identified. The toxicity of the compounds and their bioavailability were determined using in silico methods. By predicting activity on cell lines, the potential use of compounds as chemotherapeutic agents has been specified. The blood-brain barrier crossing and the gastrointestinal absorption were defined. Pharmaceutical biodistribution was also simulated. |
| first_indexed | 2024-03-09T18:07:06Z |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T18:07:06Z |
| publishDate | 2022-11-01 |
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| series | Molecules |
| spelling | doaj.art-91cbbf125ed743928a6eeecb92b18bdc2023-11-24T09:24:54ZengMDPI AGMolecules1420-30492022-11-012722801110.3390/molecules27228011In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal StructureAnita Raducka0Marcin Świątkowski1Katarzyna Gobis2Paweł Szymański3Agnieszka Czylkowska4Institute of General and Ecological Chemistry, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Łódź, PolandInstitute of General and Ecological Chemistry, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Łódź, PolandDepartment of Organic Chemistry, Faculty of Pharmacy, Medical University of Gdansk, Gen. Hallera 107, 80-416 Gdańsk, PolandDepartment of Pharmaceutical Chemistry, Drug Analyses and Radiopharmacy, Faculty of Pharmacy, Medical University of Lodz, Muszyńskiego 1, 90-151 Lodz, PolandInstitute of General and Ecological Chemistry, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Łódź, PolandAs a result of the synthesis, three new solids, cobalt (II) coordination compounds with benzimidazole derivatives, and chlorides were obtained. The ligands that were used in the synthesis were specially synthesized and were commercially unavailable. During the synthesis, a single crystal of the complex with the <b>L1</b> ligand was obtained and the crystal structure was refined. All coordination compounds were characterized by elemental analysis, infrared spectroscopy, and thermogravimetric analysis. All the obtained data allowed one to determine the formulas of the new compounds, as well as to determine the method of metal–ligand coordination. Thermal analysis allowed to know the temperature stability of the compounds, solids intermediate and final products of pyrolysis. Additionally, volatile decomposition and fragmentation products have been identified. The toxicity of the compounds and their bioavailability were determined using in silico methods. By predicting activity on cell lines, the potential use of compounds as chemotherapeutic agents has been specified. The blood-brain barrier crossing and the gastrointestinal absorption were defined. Pharmaceutical biodistribution was also simulated.https://www.mdpi.com/1420-3049/27/22/8011transition metal complexescoordination chemistrycrystal structurebenzimidazole derivativescancer chemotherapyTG |
| spellingShingle | Anita Raducka Marcin Świątkowski Katarzyna Gobis Paweł Szymański Agnieszka Czylkowska In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure Molecules transition metal complexes coordination chemistry crystal structure benzimidazole derivatives cancer chemotherapy TG |
| title | In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure |
| title_full | In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure |
| title_fullStr | In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure |
| title_full_unstemmed | In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure |
| title_short | In Silico ADME and Toxicity Prediction of Benzimidazole Derivatives and Its Cobalt Coordination Compounds. Synthesis, Characterization and Crystal Structure |
| title_sort | in silico adme and toxicity prediction of benzimidazole derivatives and its cobalt coordination compounds synthesis characterization and crystal structure |
| topic | transition metal complexes coordination chemistry crystal structure benzimidazole derivatives cancer chemotherapy TG |
| url | https://www.mdpi.com/1420-3049/27/22/8011 |
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