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Advances in the computational development of hepatitis B virus capsid assembly modulators
Ke Liu1, Shaoqing Du2, Weiqiao Deng3
1School of Chemistry and Chemical Engineering, Linyi University, Linyi, Shandong 276000, China; School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, China.
Drug Discovery Today
|August 22, 2025
Summary
Hepatitis B virus (HBV) capsid assembly modulators (CAMs) are key to inhibiting viral replication. Computer-aided drug design strategies are highlighted for developing effective CAMs for a functional HBV cure.
Area of Science:
- Virology
- Drug Discovery
- Computational Chemistry
Background:
- The hepatitis B virus (HBV) capsid protein (Cp) is essential for viral replication and persistence.
- HBV persistence involves nucleocapsid formation, viral DNA replication, and host cell interactions.
Purpose of the Study:
- To review computer-aided drug design (CADD) strategies for discovering and optimizing HBV capsid assembly modulators (CAMs).
- To provide insights into the clinical translation of CAMs for a functional cure of HBV.
Main Methods:
- Molecular docking
- Quantitative structure-activity relationship (QSAR) models
- Machine learning-based QSAR
- Molecular dynamics simulations
Main Results:
- CAMs target Cp dimer-dimer interactions to inhibit HBV replication.
- CAMs reduce pregenomic RNA reverse transcription and relaxed circular DNA synthesis.
- CAMs decrease covalently closed circular DNA amplification.
Conclusions:
- CADD approaches are vital for advancing HBV CAM discovery and optimization.
- Strategic development of CAMs can contribute to achieving a functional cure for HBV.
