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Zwitterionic structures: from physicochemical properties toward computer-aided drug designs.

Zhiwei Yang1,2, Qinyi Li1, Gang Yang1

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Future Medicinal Chemistry
|November 23, 2016
PubMed
Summary

Zwitterionic compounds possess unique properties influencing drug bioavailability and activity. Understanding these properties, particularly in neuraminidase inhibitors for influenza, aids in developing new zwitterionic drugs.

Keywords:
bioavailabilitycomputer-aided drug designphysicochemical propertyprotein–ligand interactionzwitterionic structures

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Area of Science:

  • Medicinal Chemistry
  • Biochemistry
  • Drug Design

Background:

  • Zwitterions exhibit unique physicochemical properties compared to ampholytes, impacting bioavailability and biological activity.
  • These properties are crucial for understanding drug efficacy and development.
  • Zwitterionic structures are prevalent in various chemical, biological, and medicinal applications.

Purpose of the Study:

  • To discuss the physicochemical properties of zwitterions and their significance in drug development.
  • To explore examples of zwitterionic drugs, focusing on neuraminidase inhibitors (NAIs).
  • To elucidate the role of zwitterionic properties in the design and mechanism of action of NAIs.

Main Methods:

  • Review and discussion of zwitterionic physicochemical properties.
  • Analysis of computer-assisted drug design strategies for NAIs.
  • Examination of zwitterionic isomer transformations and protein interaction mechanisms.

Main Results:

  • Zwitterionic properties significantly influence drug bioavailability and biological activities.
  • Neuraminidase inhibitors (NAIs) serve as a key example, demonstrating the application of zwitterionic principles in drug design.
  • Computer-assisted design and structural modifications led to effective NAIs.

Conclusions:

  • Understanding zwitterionic properties is essential for optimizing drug bioavailability and therapeutic effects.
  • Neuraminidase inhibitors highlight the successful application of zwitterionic design principles in antiviral drug development.
  • Insights from NAI development can guide the discovery of novel zwitterionic therapeutics.