All-Atom MD Simulations of the HBV Capsid Complexed with AT130 Reveal Secondary and Tertiary Structural Changes and Mechanisms of Allostery

All-Atom MD Simulations of the HBV Capsid Complexed with AT130 Reveal Secondary and Tertiary Structural Changes and Mechanisms of Allostery

The hepatitis B virus (HBV) capsid is an attractive drug target, relevant to combating viral hepatitis as a major public health concern. Among small molecules known to interfere with capsid assembly, the phenylpropenamides, including AT130, represent an important antiviral paradigm based on disrupti...

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Bibliographic Details
Main Authors: Carolina Pérez-Segura, Boon Chong Goh, Jodi A. Hadden-Perilla
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Viruses
Subjects:
hepatitis B virus
HBV
virus capsid
core protein allosteric modulator
CpAM
phenylpropenamide
Online Access:https://www.mdpi.com/1999-4915/13/4/564

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