Novel Hybrid Compound Shows Strong Binding Affinity with ESR1, a Potent Breast Cancer Target

A team of researchers from the Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco, has discovered a novel hybrid 1,2,3-triazole-thiosemicarbazone compound with a strong binding affinity with ESR1, a key target for breast cancer treatment. The compound, synthesized through a multi-step process, exhibits notable stability and interactability with the active sites of ESR1.

Key Takeaways:

• The novel hybrid compound 5 was synthesized through a comprehensive multi-step process, characterized using various analytical techniques, and its structure was confirmed through detailed analyses such as NMR, IR, and UV techniques.
• Density Functional theory (DFT) investigation was carried out on compound 5 to support experimental results, using the B3LYP approach with the 6-311 + +G(d,p) basis set.
• The observed FT-IR, NMR, and UV-Vis spectra match well with the simulated spectra, demonstrating an electronic transition between n - p*.
• Frontier Molecular Orbital analysis and chemical parameters confirmed the presence of intermolecular charge transfer (ICT) and identified the reactive sites through molecular electrostatic potential.
• The compound exhibited strong binding affinity with ESR1, displaying a binding energy score of -6.48 Kcal/mol, and confirmed the notable stability of the complex through molecular dynamics studies.
• Additional authors for this research include R. Rajesh, Ali Altharawi, Alfind Paul Frit A, Manal A. Alossaimi, Yassine Riadi, Taibah Aldakhil, Mohamed Labd Taha, and Reda A. Haggam.

Statistics:

• The binding energy score of the synthesized 1,2,3-triazole-thiosemicarbazone hybrid with ESR1 is -6.48 Kcal mol.
• The novel compound exhibited notable stability through molecular dynamics studies.
• 119:108580 is the reference number for the research article.

Sources:

• Synthesis, molecular structure, spectroscopic, electronic properties, molecular docking, and molecular dynamics studies on novel 1,2,3-triazole-thiosemicarbazone: A potent breast cancer drug. Computational Biology and Chemistry, 2025;119:108580.
• Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco.
• Younesse Ait Elmachkouri, Laboratory of Organic and Physical Chemistry, Applied Bioorganic Chemistry Team.
• Elsevier Sci Ltd, 125 London Wall, London, England.