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Related Concept Videos

Drug Accumulation During Multiple Dosing: Intermittent IV Infusions01:24

Drug Accumulation During Multiple Dosing: Intermittent IV Infusions

Intermittent intravenous (IV) infusion is a method of drug administration where medications are delivered over short infusion periods followed by intervals of no drug delivery. This approach helps to prevent sustained high drug concentrations in the bloodstream, reducing the risk of adverse effects associated with prolonged exposure. Unlike continuous infusion, steady-state concentrations may not be achieved during a single dosing cycle but can be reached through repeated...

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Updated: Jun 25, 2026

Quantification of the Immunosuppressant Tacrolimus on Dried Blood Spots Using LC-MS/MS
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Published on: November 8, 2015

Charge-density study on cyclosporine A.

S K J Johnas1, B Dittrich, A Meents

  • 1HASYLAB at DESY, Hamburg, Germany. simone.johnas@desy.de

Acta Crystallographica. Section D, Biological Crystallography
|February 25, 2009
PubMed
Summary
This summary is machine-generated.

Accurate molecular and electronic structures of cyclosporine A were determined using high-resolution X-ray diffraction. Both invariom and University at Buffalo Databank databases reliably reproduced the experimental charge density, validating their use for complex molecules.

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Area of Science:

  • Crystallography
  • Quantum Chemistry
  • Biochemistry

Background:

  • Cyclosporine A is a crucial immunosuppressant drug.
  • Accurate electron density is vital for understanding molecular interactions and chemical properties.
  • High-resolution X-ray diffraction provides detailed molecular and electronic structure information.

Purpose of the Study:

  • To accurately determine the molecular and electronic structure of cyclosporine A.
  • To compare the performance of different electron-density models derived from pseudoatom scattering factors.
  • To benchmark the quality of the invariom and University at Buffalo Databank databases for complex molecules.

Main Methods:

  • High-resolution single-crystal X-ray diffraction data collection at 5 K and 90 K using synchrotron radiation.
  • Generation of three electron-density models using pseudoatom scattering factors.
  • Comparison of models based on topological properties and electron-density differences.
  • Free refinement of multipole parameters versus using fixed database parameters.

Main Results:

  • High-resolution data enabled accurate determination of cyclosporine A's molecular and electronic structure.
  • Both invariom and University at Buffalo Databank databases performed equally well.
  • The databases satisfactorily reproduced the experimentally determined charge density.
  • The study confirmed the feasibility of multipole refinement for large oligopeptide structures.

Conclusions:

  • The invariom and University at Buffalo Databank databases are reliable for modeling the charge density of complex molecules like cyclosporine A.
  • High-resolution X-ray diffraction and advanced modeling techniques provide valuable insights into molecular and electronic structures.
  • This research validates the use of these databases for future crystallographic studies of peptides and proteins.