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Abstract <p>The established bioactive molecular scaffold, exhibiting both absorption and emission responses, holds significant potential for the design and development of pharmaceutically relevant frameworks as well as for the fabrication of biocompatible fluorescent organic dyes for cellular biomarker and bioimaging applications. This research includes the synthesis of a fluorescent organic molecule with a heterocyclic backbone, along with its metal complexes, to develop optically active, bioresponsive pharmaceutical scaffolds towards urease inhibition. The synthesized symmetrical ditriazole molecule (<b>STSB</b>) displayed broad absorption bands at 247 and 293 nm, and intense fluorescence signal at 477 nm. Subsequent complexation with cobalt, copper, and iron resulted in notable variations in both the intensity and position of the absorption and emission signals. In urease inhibition screening, the synthesized molecule and its metal complexes demonstrated promising bioactivity, with the copper complex (<b>STSB-2</b>), achieving an IC<sub>50</sub> value of 17.89 ± 0.88 μM, surpassing the reference drug thiourea. Kinetic investigation of the most potent analogue exhibited a competitive inhibitory mechanism, with the inhibition constant values of 65 μM. The DFT analysis revealed that metal complexation of <b>STSB</b> broadened electron density distribution from donor sites across the molecular framework, potentially enhancing light absorption efficiency. Docking analysis showed binding energies from –7.86 to –9.20 kcal/mol for <b>STSB</b> and <b>STSB-1</b>–4 displaying the strongest predicted affinity, followed by <b>STSB</b>, <b>STSB-1</b>, and <b>STSB-3</b> in decreasing order.</p>

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Pyridine Bistriazole and Its Metal Complexes: Synthesis, Optical Analysis, Urease Inhibition, and Molecular Docking

  • 期刊论文

  • 发表日期：

    2026年7月9日

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  • Muhammad Zahid,
  • Tehreem Tahir,
  • Muhammad Rafiq,
  • Rizwan Nasir Paracha,
  • Jian Zhang,
  • Muhammad Saleem

摘要

Abstract

The established bioactive molecular scaffold, exhibiting both absorption and emission responses, holds significant potential for the design and development of pharmaceutically relevant frameworks as well as for the fabrication of biocompatible fluorescent organic dyes for cellular biomarker and bioimaging applications. This research includes the synthesis of a fluorescent organic molecule with a heterocyclic backbone, along with its metal complexes, to develop optically active, bioresponsive pharmaceutical scaffolds towards urease inhibition. The synthesized symmetrical ditriazole molecule (STSB) displayed broad absorption bands at 247 and 293 nm, and intense fluorescence signal at 477 nm. Subsequent complexation with cobalt, copper, and iron resulted in notable variations in both the intensity and position of the absorption and emission signals. In urease inhibition screening, the synthesized molecule and its metal complexes demonstrated promising bioactivity, with the copper complex (STSB-2), achieving an IC50 value of 17.89 ± 0.88 μM, surpassing the reference drug thiourea. Kinetic investigation of the most potent analogue exhibited a competitive inhibitory mechanism, with the inhibition constant values of 65 μM. The DFT analysis revealed that metal complexation of STSB broadened electron density distribution from donor sites across the molecular framework, potentially enhancing light absorption efficiency. Docking analysis showed binding energies from –7.86 to –9.20 kcal/mol for STSB and STSB-1–4 displaying the strongest predicted affinity, followed by STSB, STSB-1, and STSB-3 in decreasing order.