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Updated: Jul 26, 2025
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Structure-Based Drug Design of RdRp Inhibitors against SARS-CoV-2
Kiran Shehzadi1, Afsheen Saba1, Mingjia Yu2
1Key Laboratory of Medical Molecule Science and Pharmaceutical Engineering, Ministry of Industry and Information Technology, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 10081, China.
Abstract:
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a worldwide pandemic since 2019, spreading rapidly and posing a significant threat to human health and life. With over 6 billion confirmed cases of the virus, the need for effective therapeutic drugs has become more urgent than ever before. RNA-dependent RNA polymerase (RdRp) is crucial in viral replication and transcription, catalysing viral RNA synthesis and serving as a promising therapeutic target for developing antiviral drugs. In this article, we explore the inhibition of RdRp as a potential treatment for viral diseases, analysing the structural information of RdRp in virus proliferation and summarizing the reported inhibitors' pharmacophore features and structure-activity relationship profiles. We hope that the information provided by this review will aid in structure-based drug design and aid in the global fight against SARS-CoV-2 infection.
Insights
Targeting viral RNA-dependent RNA polymerase (RdRp) offers a promising strategy for developing new antiviral drugs. This review analyzes RdRp inhibitors to aid in designing effective treatments against SARS-CoV-2 and other viral infections.
Area of Science:
- Virology
- Drug Discovery
- Structural Biology
Background:
- Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic necessitates urgent development of effective therapeutics.
- RNA-dependent RNA polymerase (RdRp) is essential for viral replication and a key target for antiviral drug design.
Purpose of the Study:
- To explore the inhibition of viral RdRp as a therapeutic strategy.
- To analyze structural information of RdRp in viral proliferation.
- To summarize pharmacophore features and structure-activity relationships (SAR) of reported RdRp inhibitors.
Main Methods:
- Literature review of studies on viral RdRp structure and function.
- Analysis of pharmacophore models and SAR data for known RdRp inhibitors.
- Compilation of structural information relevant to RdRp inhibition.
Main Results:
- RdRp is a validated target for antiviral drug development due to its critical role in viral replication.
- Specific pharmacophore features and SAR profiles of inhibitors have been identified.
- Structural insights into RdRp provide a basis for structure-based drug design.
Conclusions:
- Inhibition of viral RdRp presents a viable approach for combating viral infections, including SARS-CoV-2.
- Understanding RdRp inhibitor pharmacophores and SAR is crucial for rational drug design.
- This review provides valuable information to advance the development of novel antiviral agents.
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