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Biophysical chemistry of macrocycles for drug delivery: a theoretical study

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Ab initio (RHF/STO-3G) quantum chemical calculations using the self-consistent reaction field (SCRF) model were carried out to analyze the effect of solvent polarity on the relative Gibbs free energies, the dipole moments, and the structural stability of peptide macrocycles based on unsubstituted cyclo[Gly6] and its trisubstituted derivatives containing Me, NH2, or OH groups at the Cα atom. The macrocycles studied are stable in water at both room temperature and at body fever temperature, which is important for the design of a stable nanovehicle for drug delivery in water.

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Authors and Affiliations

  1. Department of Biological Sciences, Roudehen Branch, Islamic Azad University, Roudehen, Iran

    B. Khalili Hadad

  2. Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran

    F. Mollaamin

  3. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    M. Monajjemi

  4. Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas, USA

    M. Monajjemi

Authors
  1. B. Khalili Hadad
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  2. F. Mollaamin
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  3. M. Monajjemi
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Corresponding author

Correspondence to M. Monajjemi.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 233–236, February, 2011.

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Khalili Hadad, B., Mollaamin, F. & Monajjemi, M. Biophysical chemistry of macrocycles for drug delivery: a theoretical study. Russ Chem Bull 60, 238–241 (2011). https://doi.org/10.1007/s11172-011-0039-5

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  • DOI: https://doi.org/10.1007/s11172-011-0039-5

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