Biophysical chemistry of macrocycles for drug delivery: a theoretical study |
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| Authors: | B Khalili Hadad F Mollaamin M Monajjemi |
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| Institution: | 1.Department of Biological Sciences, Roudehen Branch,Islamic Azad University,Roudehen,Iran;2.Department of Chemistry, Qom Branch,Islamic Azad University,Qom,Iran;3.Department of Chemistry, Science and Research Branch,Islamic Azad University,Tehran,Iran;4.Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry,The University of Texas at Austin,Austin,USA |
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| Abstract: | 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 cycloGly6] 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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