Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2023 Sep 1:93:129412.
doi: 10.1016/j.bmcl.2023.129412. Epub 2023 Jul 25.

Structure-based Design of Novel Hepatitis B Virus Capsid Assembly Modulators

Elena Detta  1 , Angelica Corcuera  2 , Andreas Urban  2 , Thomas Goldner  3 , Susanne Bonsmann  2 , Florian Engel  2 , Marina M May  2 , Helmut Buschmann  2 , Mauro Fianchini  4 , Esther Alza  4 , Miquel A Pericàs  4 , Pavel A Pushkarev  5 , Anatolii O Varenyk  5 , Taras Y Yakovyuk  5 , Anton A Homon  5 , Pavlo A Sokoliuk  5 , Radomyr Smaliy  5 , Alastair Donald  2
Affiliations

Structure-based Design of Novel Hepatitis B Virus Capsid Assembly Modulators

Elena Detta et al. Bioorg Med Chem Lett. .

Abstract

Small-molecule capsid assembly modulators (CAMs) have been recently recognized as promising antiviral agents for curing chronic hepatitis B virus (HBV) infection. A target-based in silico screening study is described, aimed towards the discovery of novel HBV CAMs. Initial optimization of four weakly active screening hits was performed via focused library synthesis. Lead compound 42 and close analogues 56 and 57 exhibited in vitro potency in the sub- and micromolar range along with good physico-chemical properties and were further evaluated in molecular docking and mechanism of action studies.

Keywords: Capsid assembly; Hepatitis B; Molecular docking; Small molecules; Virtual screening.

PubMed Disclaimer

Conflict of interest statement

Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Publication types

LinkOut - more resources