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Related Experiment Video

Updated: May 13, 2026

High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

Published on: May 5, 2014

High-Throughput Virtual Screening of Small Molecule Modulators Against Viral Proteins.

Anirban Mandal¹, Buddhi Prakash Jain², Debasish Kumar Ghosh³

¹Department of Microbiology, Mrinalini Datta Mahavidyapith, Kolkata, West Bengal, India.

Methods in Molecular Biology (Clifton, N.J.)

|June 24, 2025

Summary

Structure-based virtual screening computationally identifies potential drug candidates by predicting binding affinities to target proteins. This accelerates drug discovery by reducing experimental screening time and costs for viral enzymes like Hepatitis C virus NS5B.

Keywords:

Chemical library High-throughput computation Protein structure Software Virtual screening

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Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16

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Area of Science:

Computational drug discovery
Molecular biology
Structural bioinformatics

Background:

Virtual screening is a key computational method in drug discovery to identify molecules that bind to target proteins.
Predicting binding affinities and prioritizing molecules reduces the time and cost of experimental screening.

Purpose of the Study:

To provide an overview of structure-based virtual screening methodologies.
To demonstrate the application of virtual screening for identifying modulators of the Hepatitis C virus RNA-dependent RNA polymerase (NS5B).

Main Methods:

Curating small molecule libraries and protein structures from databases.
Preparing and refining molecular structures.
Performing high-throughput docking simulations and analyzing binding affinities using specialized software.

Main Results:

The study outlines a systematic process for virtual screening.
Demonstrated the identification of potential modulators for the HCV NS5B enzyme from the PubChem database.

Conclusions:

Structure-based virtual screening is an effective, data-driven approach for rapid identification of small molecule modulators.
This computational strategy significantly expedites the drug discovery process for viral targets and pharmaceutical research.