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Structure-Based Design, Synthesis, and Biological Evaluation of the Cage-Amide Derived Orthopox Virus Replication Inhibitors.

ABSTRACT: Despite the fact that the variola virus is considered eradicated, the search for new small molecules with activity against orthopoxviruses remains an important task, especially in the context of recent outbreaks of monkeypox. As a result of this work, a number of amides of benzoic acids containing an adamantane fragment were obtained. Most of the compounds demonstrated activity against vaccinia virus, with a selectivity index SI = 18,214 for the leader compound 18a. The obtained derivatives also demonstrated activity against murine pox (250 ≤ SI ≤ 6071) and cowpox (125 ≤ SI ≤ 3036). A correlation was obtained between the IC₅₀ meanings and the binding energy to the assumed biological target, the p37 viral protein with R² = 0.60.

SUBMITTER: Mozhaitsev ES

PROVIDER: S-EPMC9865139 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Structure-Based Design, Synthesis, and Biological Evaluation of the Cage-Amide Derived Orthopox Virus Replication Inhibitors.

Mozhaitsev Evgenii S ES Suslov Evgeniy V EV Rastrepaeva Daria A DA Yarovaya Olga I OI Borisevich Sophia S SS Khamitov Edward M EM Kolybalov Dmitry S DS Arkhipov Sergey G SG Bormotov Nikolai I NI Shishkina Larisa N LN Serova Olga A OA Brunilin Roman V RV Vernigora Andrey A AA Nawrozkij Maxim B MB Agafonov Alexander P AP Maksyutov Rinat A RA Volcho Konstantin P KP Salakhutdinov Nariman F NF

Viruses 20221221 1

Despite the fact that the variola virus is considered eradicated, the search for new small molecules with activity against orthopoxviruses remains an important task, especially in the context of recent outbreaks of monkeypox. As a result of this work, a number of amides of benzoic acids containing an adamantane fragment were obtained. Most of the compounds demonstrated activity against vaccinia virus, with a selectivity index SI = 18,214 for the leader compound <b>18a</b>. The obtained derivativ ...[more]

PMID: 36680072

Dataset Information

Structure-Based Design, Synthesis, and Biological Evaluation of the Cage-Amide Derived Orthopox Virus Replication Inhibitors.

Publications

Structure-Based Design, Synthesis, and Biological Evaluation of the Cage-Amide Derived Orthopox Virus Replication Inhibitors.

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