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

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

Bioorganic & Medicinal Chemistry Letters（2023）

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摘要

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.

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关键词

Hepatitis B,Capsid assembly,Small molecules,Virtual screening,Molecular docking

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