Hepatitis B Virus Therapeutics: Insights from Computational and Experimental Approaches

Dear Colleagues,

Hepatitis B is a chronic viral infection caused by the hepatitis B virus (HBV). HBV infects more than 300 million people worldwide and the infection progressively leads to death from cirrhosis and liver cancer. Although, several virologic and serological assays are available for diagnosis and treatment of chronic hepatitis B infection, the treatment can only suppress the replication of the virus. Hence, there is a pressing need to develop advanced therapeutics to combat the HBV infection by selecting different targets such as virus enzymes and capsids. While structure solving techniques have enlightened our understanding of the structure and function of HBV at molecular level, the inherent limitations of these experimental techniques failed to resolve the flexible portions of the viral particles. In this aspect, coarse-grained (CG) molecular dynamics simulations emerged as an important tool to study the structure and dynamics of large biomolecular systems. The key findings elucidated from CG simulations performed on complete HBV in this study will be used as a basis to explore the cryptic pockets/crevices on HBV surface. Our innovative computational approach complemented by experimental studies to design and test small inhibitors against the druggable sites on HBV capsid will enable us to explore new class of anti-HBV therapeutics.

Dr. Venkata Reddy Chirasani
Guest Editor

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• hepatitis B
• HBV
• anti-HBV therapeutics