Altering Hepatitis B Virus Capsid Assembly through Pharmacological Intervention
Vincent Fan, Gumbart Group
Chronic hepatitis B virus (HBV) infection affects approximately 250 million people worldwide, leading to around 800,000 deaths annually due to liver-related complications. This research aims to disrupt HBV capsid assembly, a critical step in the viral life cycle, through pharmacological intervention, with the goal of advancing antiviral drug discovery. We utilize molecular dynamics (MD) simulations to explore the mechanisms underlying the capsid assembly process, uncovering how different modulators influence the conformational states of assembly intermediates. These simulations reveal insights into how modulators can either accelerate or misdirect the assembly process. Leveraging this mechanistic understanding, we design and optimize potential drug candidates using various strategies that exploit the identified conformational changes to disrupt the HBV life cycle. By integrating these computational insights with drug discovery approaches, this research aims to contribute to the development of novel therapeutic agents for HBV, potentially offering new treatments for this chronic viral infection.
Please meet us in Howey N201/N202 for lunch at 12:00, followed by a talk at 12:30!
