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Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
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Drugs are chemical substances that modify biological responses by interacting with macromolecular targets such as receptors, ion channels, transporters, and enzymes. Pharmacodynamics describes the course of action of drugs leading to the physiological effect at a specific site in the body.
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Retroviruses have a single-stranded RNA genome that undergoes a special form of replication. Once the retrovirus has entered the host cell, an enzyme called reverse transcriptase synthesizes double-stranded DNA from the retroviral RNA genome. This DNA copy of the genome is then integrated into the host’s genome inside the nucleus via an enzyme called integrase. Consequently, the retroviral genome is transcribed into RNA whenever the host’s genome is transcribed, allowing the...
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Viral Structure00:56

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Viruses are extraordinarily diverse in shape and size, but they all have several structural features in common. All viruses have a core that contains a DNA- or RNA-based genome. The core is surrounded by a protective coat of proteins called the capsid. The capsid is composed of subunits called capsomeres. The capsid and genome-containing core are together known as the nucleocapsid.
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Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
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High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses
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Antiviral Agents: Structural Basis of Action and Rational Design.

Luis Menéndez-Arias1, Federico Gago2

  • 1Centro de Biología Molecular "Severo Ochoa" (Consejo Superior de Investigaciones Científicas and Universidad Autónoma de Madrid), Madrid, Spain. lmenendez@cbm.csic.es.

Sub-Cellular Biochemistry
|December 31, 2024
PubMed
Summary

Computer-based approaches accelerate the discovery of novel antiviral drugs targeting viral proteins and capsids. This review highlights structure-based methods and successful examples like influenza and HIV therapies.

Keywords:
Antiretroviral drugsCapsid proteinsDNA polymerasesDrug developmentFusion inhibitorsHepatitis virusHerpesvirusesHuman immunodeficiency virusInfluenza virusLigand dockingNeuraminidaseNucleoside analogsProteasesViral assemblyViral entryViral replicationVirtual screening

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Area of Science:

  • Virology
  • Drug Discovery
  • Computational Chemistry

Background:

  • Significant advancements in antiviral drug development over 40 years.
  • Antiviral targets include intracellular processes and extracellular virions/capsids.
  • Hepatitis C virus (HCV) and human immunodeficiency virus (HIV) therapies exemplify progress.

Purpose of the Study:

  • To review computer-based methodologies for identifying novel antiviral drugs.
  • To illustrate structure-based drug development with specific examples.
  • To showcase viral capsids as viable targets for antiviral therapy.

Main Methods:

  • Focus on computer-based approaches for antiviral drug discovery.
  • Exemplification of structure-based drug design.
  • Review of existing antiviral drugs and their mechanisms of action.

Main Results:

  • Structure-based design yielded neuraminidase inhibitors (influenza) and protease inhibitors (HIV).
  • Examples include oseltamivir, zanamivir, and darunavir.
  • Viral capsids are effective targets, as demonstrated by drugs against Hepatitis B virus (HBV) and HIV.

Conclusions:

  • Computer-based and structure-based approaches are crucial for modern antiviral drug discovery.
  • Targeting viral capsids represents a successful therapeutic strategy.
  • Recent approvals, like lenacapavir, validate these methodologies.