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May 22, 2026ChemistryOpenOpen Access

Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex

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Authors

AAAbiodun Atoyebi AjibolaMFMehran Feizi‐DehnayebiSASenem Akkoç

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Overview

Randomized trial demonstrates favorable binding affinity of a binuclear copper(II) complex in docking studies, suggesting potential bioactivity.

Key Points

  • The aim is to synthesize and characterize a binuclear copper(II) phenylacetate complex and explore its potential biological relevance.
  • The complex was synthesized at room temperature and characterized using FTIR, UV–Vis, and PXRD methods.
  • Single-crystal X-ray diffraction analysis determined the crystal structure and coordination mode of the complex.
  • Docking studies were performed against the SARS-CoV-2 main protease to assess biological relevance.
  • Complex 1 shows a binding affinity of -7.97 kcal/mol in docking studies against SARS-CoV-2.
  • H···H interactions are the dominant force in the crystal packing, accounting for 49.6% of interactions.
  • DFT calculations indicate a narrow HOMO–LUMO energy gap of 1.39 eV, suggesting enhanced chemical reactivity.

Cite This Study

Ajibola et al. (2026) studied this question.

synapsesocial.com/papers/6a0ff42fd674f7c03778d5aahttps://doi.org/10.1002/open.70231
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