Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity
Two new co-crystals (1–2) were prepared by the reaction of 2-thiobarbituric acid with N-heterocyclic compounds, and successfully characterized. X-ray analysis shows that 1 and 2 have zig-zag and ladder like supramolecular frameworks, respectively. HOMO-LUMO analysis of optimized geometries confirmed...
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| Language: | English |
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Elsevier
2025-04-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822824002727 |
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| author | Nidhi Goel Hem Lata Dhananjay S. Raghubanshi Shiv Govind Rawat Ajay Kumar Naresh Kumar |
| author_facet | Nidhi Goel Hem Lata Dhananjay S. Raghubanshi Shiv Govind Rawat Ajay Kumar Naresh Kumar |
| author_sort | Nidhi Goel |
| collection | DOAJ |
| description | Two new co-crystals (1–2) were prepared by the reaction of 2-thiobarbituric acid with N-heterocyclic compounds, and successfully characterized. X-ray analysis shows that 1 and 2 have zig-zag and ladder like supramolecular frameworks, respectively. HOMO-LUMO analysis of optimized geometries confirmed the lesser band gap of 1 and 2. Co-crystals 1–2 have solubility values of 19.737 and 25.652 mg/ml, respectively, and they may have good bioactivity. The cytotoxic activity of 1–2 indicated the tumor growth inhibitory ability of 1 and 2 against T cell lymphoma. Interestingly, apoptosis evaluation by Wright-Giemsa and DAPI staining suggested that 1 and 2 mediated tumor cell death through apoptosis induction. In addition, the estimation of glucose, pH, and NO also indicated the possible role of inhibited glucose uptake and augmented NO production in the cell death mediated by 1 and 2. |
| format | Article |
| id | doaj-art-53f68dfef64846039f04b050cdbafc70 |
| institution | DOAJ |
| issn | 2949-8228 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj-art-53f68dfef64846039f04b050cdbafc702025-08-20T03:14:32ZengElsevierNext Materials2949-82282025-04-01710037510.1016/j.nxmate.2024.100375Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activityNidhi Goel0Hem Lata1Dhananjay S. Raghubanshi2Shiv Govind Rawat3Ajay Kumar4Naresh Kumar5Department of Chemistry, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh 221005, India; Corresponding authors.Department of Chemistry, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh 221005, IndiaDepartment of Chemistry, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh 221005, IndiaDepartment of Zoology, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh 221005, IndiaDepartment of Zoology, Institute of Science, Banaras Hindu University, Varanasi, Uttar Pradesh 221005, India; Corresponding authors.Department of Biochemistry, Deshbandhu College, University of Delhi, New Delhi 110019, India; Corresponding authors.Two new co-crystals (1–2) were prepared by the reaction of 2-thiobarbituric acid with N-heterocyclic compounds, and successfully characterized. X-ray analysis shows that 1 and 2 have zig-zag and ladder like supramolecular frameworks, respectively. HOMO-LUMO analysis of optimized geometries confirmed the lesser band gap of 1 and 2. Co-crystals 1–2 have solubility values of 19.737 and 25.652 mg/ml, respectively, and they may have good bioactivity. The cytotoxic activity of 1–2 indicated the tumor growth inhibitory ability of 1 and 2 against T cell lymphoma. Interestingly, apoptosis evaluation by Wright-Giemsa and DAPI staining suggested that 1 and 2 mediated tumor cell death through apoptosis induction. In addition, the estimation of glucose, pH, and NO also indicated the possible role of inhibited glucose uptake and augmented NO production in the cell death mediated by 1 and 2.http://www.sciencedirect.com/science/article/pii/S2949822824002727Thiobarbituric acidCo-crystalsCrystal structuresHirshfeld surface analysisComputational and Solubility studiesAntilymphoma activity |
| spellingShingle | Nidhi Goel Hem Lata Dhananjay S. Raghubanshi Shiv Govind Rawat Ajay Kumar Naresh Kumar Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity Next Materials Thiobarbituric acid Co-crystals Crystal structures Hirshfeld surface analysis Computational and Solubility studies Antilymphoma activity |
| title | Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity |
| title_full | Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity |
| title_fullStr | Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity |
| title_full_unstemmed | Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity |
| title_short | Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity |
| title_sort | co crystals of thiobarbituric acid and n heterocyclic compounds synthesis structural solubility computational and antilymphoma activity |
| topic | Thiobarbituric acid Co-crystals Crystal structures Hirshfeld surface analysis Computational and Solubility studies Antilymphoma activity |
| url | http://www.sciencedirect.com/science/article/pii/S2949822824002727 |
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