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<p>A new di(3-bromobenzyl)dibromo(4,7-dimethyl-1,10-phenanthroline)tin(IV) complex (B3) was synthesised and characterised by FTIR, FT-Raman, multinuclear (1&#xa0;H, 13&#xa0;C and 119Sn) NMR and single crystal X-ray diffraction studies. The structural analysis showed a distorted octahedral geometry around the Sn(IV) centre stabilised by intermolecular C–H···Br interactions. Hirshfeld surface analysis showed the presence of predominant H…H and H…Br contacts in the crystal packing. The experimental geometry was validated by DFT calculations at B3LYP/LanL2DZ basis set. The HOMO-LUMO energy gap was found to be 2.4063&#xa0;eV suggesting good kinetic stability and intramolecular charge transfer properties. Analysis of MEP, ELF, LOL and NCI-RDG further elucidated the electronic distribution and noncovalent interactions of the complex. The in-vitro MTT assay demonstrated prominent anticancer activity of B3 against <i>HeLa</i> cells and good biocompatibility toward <i>Vero</i> cells with superior activity than <i>cisplatin</i>. Molecular docking studies against targets (PDB: 8PPM and 121P) revealed favourable binding energies of − 7.10 and − 7.03&#xa0;kcal/mol, respectively. The experimental and theoretical results suggest that the synthesised organotin(IV) complex is a potential candidate for anticancer studies.</p>

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Synthesis, crystal structure, DFT, and anticancer evaluation of a novel organotin(IV)-phenanthroline complex

  • 期刊论文

  • 发表日期：

    2026年6月29日

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  • Chinnaiah Bhaskar,
  • Mohamed Alkafafy,
  • Samy F. Mahmoud,
  • Natarajan Elangovan,
  • Srinivasan Chandrasekar

摘要

A new di(3-bromobenzyl)dibromo(4,7-dimethyl-1,10-phenanthroline)tin(IV) complex (B3) was synthesised and characterised by FTIR, FT-Raman, multinuclear (1 H, 13 C and 119Sn) NMR and single crystal X-ray diffraction studies. The structural analysis showed a distorted octahedral geometry around the Sn(IV) centre stabilised by intermolecular C–H···Br interactions. Hirshfeld surface analysis showed the presence of predominant H…H and H…Br contacts in the crystal packing. The experimental geometry was validated by DFT calculations at B3LYP/LanL2DZ basis set. The HOMO-LUMO energy gap was found to be 2.4063 eV suggesting good kinetic stability and intramolecular charge transfer properties. Analysis of MEP, ELF, LOL and NCI-RDG further elucidated the electronic distribution and noncovalent interactions of the complex. The in-vitro MTT assay demonstrated prominent anticancer activity of B3 against HeLa cells and good biocompatibility toward Vero cells with superior activity than cisplatin. Molecular docking studies against targets (PDB: 8PPM and 121P) revealed favourable binding energies of − 7.10 and − 7.03 kcal/mol, respectively. The experimental and theoretical results suggest that the synthesised organotin(IV) complex is a potential candidate for anticancer studies.