Synthesis, characterization and in vitro studies of metallacyclic derivatives of titanium(IV) incorporated with Schiff's bases: DNA/BSA binding, computational aspects and cytotoxic potential.
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| Title: | Synthesis, characterization and in vitro studies of metallacyclic derivatives of titanium(IV) incorporated with Schiff's bases: DNA/BSA binding, computational aspects and cytotoxic potential. |
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| Authors: | Subramaniyan, Mahabarathi1 (AUTHOR), Thanigachalam, Sathish1 (AUTHOR), Salimath, Shivabasayya V.1 (AUTHOR), Ramasamy, Selva Kumar2 (AUTHOR), George, Kevin3 (AUTHOR), Pathak, Madhvesh1 (AUTHOR) madhveshpathak@vit.ac.in |
| Source: | Dalton Transactions: An International Journal of Inorganic Chemistry. 1/27/2026, Vol. 55 Issue 4, p1806-1832. 27p. |
| Subjects: | In vitro studies, Titanium compounds, Cytotoxins, Intermolecular interactions, DNA-protein interactions, Optical measurements, Schiff bases, Quantitative research |
| Abstract: | A series of four new homoleptic titanium(IV) derivatives, [TiIV(L1–4)2] , were synthesized by treating titanium(IV) isopropoxide with diverse Schiff base ligands (L1–4) in 1 : 2 stoichiometry in anhydrous tetrahydrofuran. Subsequently, the complexes were extensively characterized using spectroscopic tools: FTIR spectroscopy, UV-Vis spectroscopy, 1H, 13C NMR and HRMS. Molecular structures of the complexes [TiIV(L1,3)2] were analyzed crystallographically, which appeared as monoclinic with the C12/c1 space group for [ TiIV(L1)2] , while [TiIV(L3)2] adopted a tetragonal pattern possessing the space group P41212. The electronic structures of the complexes were studied to understand their properties during different sorts of interactions employing various computational techniques, such as density functional theory (DFT), molecular docking and Hirshfeld surface analysis (HSA). Further, the optimized molecular structures were derived from B3LYP/6-311G (d,p) Gaussian (09) software. HSA was used to the intermolecular interactions of the crystal system and the contribution of individual elements to the 3D architecture. UV-Visible absorption and fluorescence techniques were employed to assess the binding interactions of BSA and CT-DNA individually with these newly synthesized titanium(IV) derivatives. The drug-likeness of the titanium(IV) derivatives was validated through ADMET investigations. In vitro studies of the complexes [TiIV(L1–4)2] were carried out against HT-29 and MCF-7 cell lines. Among these newly synthesized complexes, [TiIV(L2)2] was found to be the most cytotoxic with IC50 values of 27.25 μg mL−1 and 37.72 μg mL−1 against HT-29 cells and MCF-7 cells, respectively. [ABSTRACT FROM AUTHOR] |
| Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 191103310 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Synthesis, characterization and in vitro studies of metallacyclic derivatives of titanium(IV) incorporated with Schiff's bases: DNA/BSA binding, computational aspects and cytotoxic potential. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Subramaniyan%2C+Mahabarathi%22">Subramaniyan, Mahabarathi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Thanigachalam%2C+Sathish%22">Thanigachalam, Sathish</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Salimath%2C+Shivabasayya+V%2E%22">Salimath, Shivabasayya V.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ramasamy%2C+Selva+Kumar%22">Ramasamy, Selva Kumar</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22George%2C+Kevin%22">George, Kevin</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pathak%2C+Madhvesh%22">Pathak, Madhvesh</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> madhveshpathak@vit.ac.in</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 1/27/2026, Vol. 55 Issue 4, p1806-1832. 27p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22In+vitro+studies%22">In vitro studies</searchLink><br /><searchLink fieldCode="DE" term="%22Titanium+compounds%22">Titanium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Cytotoxins%22">Cytotoxins</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+interactions%22">Intermolecular interactions</searchLink><br /><searchLink fieldCode="DE" term="%22DNA-protein+interactions%22">DNA-protein interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+measurements%22">Optical measurements</searchLink><br /><searchLink fieldCode="DE" term="%22Schiff+bases%22">Schiff bases</searchLink><br /><searchLink fieldCode="DE" term="%22Quantitative+research%22">Quantitative research</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: A series of four new homoleptic titanium(IV) derivatives, [TiIV(L1–4)2] , were synthesized by treating titanium(IV) isopropoxide with diverse Schiff base ligands (L1–4) in 1 : 2 stoichiometry in anhydrous tetrahydrofuran. Subsequently, the complexes were extensively characterized using spectroscopic tools: FTIR spectroscopy, UV-Vis spectroscopy, 1H, 13C NMR and HRMS. Molecular structures of the complexes [TiIV(L1,3)2] were analyzed crystallographically, which appeared as monoclinic with the C12/c1 space group for [ TiIV(L1)2] , while [TiIV(L3)2] adopted a tetragonal pattern possessing the space group P41212. The electronic structures of the complexes were studied to understand their properties during different sorts of interactions employing various computational techniques, such as density functional theory (DFT), molecular docking and Hirshfeld surface analysis (HSA). Further, the optimized molecular structures were derived from B3LYP/6-311G (d,p) Gaussian (09) software. HSA was used to the intermolecular interactions of the crystal system and the contribution of individual elements to the 3D architecture. UV-Visible absorption and fluorescence techniques were employed to assess the binding interactions of BSA and CT-DNA individually with these newly synthesized titanium(IV) derivatives. The drug-likeness of the titanium(IV) derivatives was validated through ADMET investigations. In vitro studies of the complexes [TiIV(L1–4)2] were carried out against HT-29 and MCF-7 cell lines. Among these newly synthesized complexes, [TiIV(L2)2] was found to be the most cytotoxic with IC50 values of 27.25 μg mL−1 and 37.72 μg mL−1 against HT-29 cells and MCF-7 cells, respectively. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1039/d5dt02277k Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 27 StartPage: 1806 Subjects: – SubjectFull: In vitro studies Type: general – SubjectFull: Titanium compounds Type: general – SubjectFull: Cytotoxins Type: general – SubjectFull: Intermolecular interactions Type: general – SubjectFull: DNA-protein interactions Type: general – SubjectFull: Optical measurements Type: general – SubjectFull: Schiff bases Type: general – SubjectFull: Quantitative research Type: general Titles: – TitleFull: Synthesis, characterization and in vitro studies of metallacyclic derivatives of titanium(IV) incorporated with Schiff's bases: DNA/BSA binding, computational aspects and cytotoxic potential. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Subramaniyan, Mahabarathi – PersonEntity: Name: NameFull: Thanigachalam, Sathish – PersonEntity: Name: NameFull: Salimath, Shivabasayya V. – PersonEntity: Name: NameFull: Ramasamy, Selva Kumar – PersonEntity: Name: NameFull: George, Kevin – PersonEntity: Name: NameFull: Pathak, Madhvesh IsPartOfRelationships: – BibEntity: Dates: – D: 27 M: 01 Text: 1/27/2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 14779226 Numbering: – Type: volume Value: 55 – Type: issue Value: 4 Titles: – TitleFull: Dalton Transactions: An International Journal of Inorganic Chemistry Type: main |
| ResultId | 1 |
