Targeting F13 from monkeypox virus and variola virus by tecovirimat: Molecular simulation analysis

Li, Daoqun; Liu, Yuwen; Li, Kangxin; Zhang, Leiliang

doi:10.1016/j.jinf.2022.07.001

Cited by 33 publications

(32 citation statements)

References 8 publications

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“…We read with interest the recently published research in Journal of Infection by Dr. Usman Ayub Awan et al., who emphasized that the remerging monkeypox is a new threat to the world [1] . Monkeypox has been declared a public health emergency of international concern by the World Health Organization (WHO) on 23 July 2022.…”

mentioning

confidence: 99%

CRISPR-Cas12a-based detection of monkeypox virus

Sui¹,

Xu²,

Liu

et al. 2022

Journal of Infection

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mentioning

confidence: 99%

CRISPR-Cas12a-based detection of monkeypox virus

Sui¹,

Xu²,

Liu

et al. 2022

Journal of Infection

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“…Further, previous studies have emphasized that both TMPK and D9 decapping enzyme of viruses can be effective antiviral targets [ 39 – 43 ]. While this manuscript was under review, we note that four other computational drug repurposing studies have appeared which consider different target proteins of monkeypox virus [ 44 – 47 ], including one of the proteins considered in this study.…”

Section: Introductionmentioning

confidence: 99%

In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs

et al. 2022

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The World Health Organization (WHO) recently declared the monkeypox outbreak ‘A public health emergency of international concern’. The monkeypox virus belongs to the same Orthopoxvirus genus as smallpox. Although smallpox drugs are recommended for use against monkeypox, monkeypox-specific drugs are not yet available. Drug repurposing is a viable and efficient approach in the face of such an outbreak. Therefore, we present a computational drug repurposing study to identify the existing approved drugs which can be potential inhibitors of vital monkeypox virus proteins, thymidylate kinase and D9 decapping enzyme. The target protein structures of the monkeypox virus were modelled using the corresponding protein structures in the vaccinia virus. We identified four potential inhibitors namely, Tipranavir, Cefiderocol, Doxorubicin, and Dolutegravir as candidates for repurposing against monkeypox virus from a library of US FDA approved antiviral and antibiotic drugs using molecular docking and molecular dynamics simulations. The main goal of this in silico study is to identify potential inhibitors against monkeypox virus proteins that can be further experimentally validated for the discovery of novel therapeutic agents against monkeypox disease. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s11030-022-10550-1.

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“…The F13 protein lacks a transmembrane domain, but cysteine residues 185 and 186 are palmitoylated 36 . Poxvirus F13's complete crystal structure has not been determined 37 . F13 plays an important role in membrane binding, virion wrapping, and extracellular envelope virus (EEV) production 38 .…”

Section: Introductionmentioning

confidence: 99%

Monkeypox Virus Aggressively Invades via GP120 Domains and PI3K/GTPase-like System of F13 Protein

Liu

2022

Preprint

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Infection with the monkeypox virus (MPXV) causes a condition comparable to that of smallpox, albeit with fewer symptoms and severity. The typical magnitude and duration of monkeypox epidemics will increase as human protection from the smallpox vaccine wanes. In this study, the bioinformatics technique of domain search was utilized to investigate the biological function of the F13 protein of the E protein of the monkeypox virus. According to the research annotation results, the F13 protein has G120, EF-hand, Protein kinase(PI3K) and phosphatase(PPM), GB1/RHD3-type, GAP/GEF, PhoLip ATPase, and Dynamin GTPase domains. The PI3K domain regulates Dynamin GTPase activity in a unique manner. This shows that the monkeypox virus binds to cellular receptors in a manner similar to HIV and then completes the membrane fusion process by mechanisms PI3K and GTPase -like system.

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Targeting F13 from monkeypox virus and variola virus by tecovirimat: Molecular simulation analysis

Cited by 33 publications

References 8 publications

CRISPR-Cas12a-based detection of monkeypox virus

CRISPR-Cas12a-based detection of monkeypox virus

In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs

Monkeypox Virus Aggressively Invades via GP120 Domains and PI3K/GTPase-like System of F13 Protein

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