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<p>Stability constants of supramolecular host-guest complexes between water-soluble sodium salts of thiacalix[4]arene sulfonic acid (TCS), thiacalix[4]arene methylphosphonic acid (TCPA), calix[4]arene methylene-bisphosphonic acid (CMBPA) (hosts) and the antiretroviral drugs Tenofovir (TFV) and Emtricitabine (FTC) (guests) were determined by HPLC method in 90/10, (v/v) water/acetonitrile solution (<i>K</i><sub><i>A</i></sub> values 1.2 × 10<sup>3</sup> − 9.3 × 10<sup>3</sup> M<sup>− 1</sup>). DFT calculations show that the conformationally flexible calixarenes adopt the conformation (<i>cone</i> or <i>1</i>,<i>3-alternate</i> preferably) suitable to form a number of intermolecular hydrogen bonds with the guest molecules. The water-soluble, low cytotoxic, synthetically available anionic calixarenes TCSA, TCPA and CMBPA with practically unlimited possibilities of chemical modification have the prospect of application in formulations of the antiretroviral drugs and the creation of vectors for their delivery systems.</p>

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Stability constants and DFT calculations of anionic calixarene complexes with antiretroviral drugs Tenofovir and Emtricitabine

  • 期刊论文

  • 发表日期：

    2025年1月8日

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  • Olga I. Kalchenko,
  • Alexander B. Rozhenko,
  • Serhii O. Cherenok,
  • Anna I. Selikhova,
  • Andriy B. Drapailo,
  • Pilar López-Cornejo,
  • Vitaly I. Kalchenko

摘要

Stability constants of supramolecular host-guest complexes between water-soluble sodium salts of thiacalix[4]arene sulfonic acid (TCS), thiacalix[4]arene methylphosphonic acid (TCPA), calix[4]arene methylene-bisphosphonic acid (CMBPA) (hosts) and the antiretroviral drugs Tenofovir (TFV) and Emtricitabine (FTC) (guests) were determined by HPLC method in 90/10, (v/v) water/acetonitrile solution (KA values 1.2 × 103 − 9.3 × 103 M− 1). DFT calculations show that the conformationally flexible calixarenes adopt the conformation (cone or 1,3-alternate preferably) suitable to form a number of intermolecular hydrogen bonds with the guest molecules. The water-soluble, low cytotoxic, synthetically available anionic calixarenes TCSA, TCPA and CMBPA with practically unlimited possibilities of chemical modification have the prospect of application in formulations of the antiretroviral drugs and the creation of vectors for their delivery systems.