Development of anti-viral agents using molecular modeling and virtual screening techniques

Area of Science:

• Computational chemistry
• Drug discovery
• Virology

Background:

• Computational chemistry is crucial for antiviral drug development, especially during viral outbreaks.
• The development of antiviral drugs, exemplified by anti-AIDS research, has driven advancements in computational methods.

Purpose of the Study:

• To review molecular modeling approaches used in antiviral research.
• To highlight the importance of computational chemistry in combating viral diseases.

Main Methods:

• Ligand-based approaches (e.g., QSAR, machine learning).
• Structure-based methods (e.g., molecular docking, molecular dynamics).
• Universal approaches (e.g., 3D QSAR, pharmacophore elucidation).

Main Results:

• Summarizes molecular modeling applications against various viruses (HIV, influenza, SARS-CoV, herpes, hepatitis C, etc.).
• Highlights computational chemistry's role in discovering natural product antiviral activities.
• Discusses polypharmacology for optimizing antiviral drugs.

Conclusions:

• Computational chemistry is indispensable for modern antiviral drug discovery.
• Diverse computational methods offer powerful tools to identify and optimize antiviral agents.
• The review underscores the broad impact of computational approaches across numerous viral targets.