Thiophene-fused γ-lactams inhibit the SARS-CoV-2 main protease <i>via</i> reversible covalent acylation

Gayatri,; Brewitz, Lennart; Ibbotson, Lewis; Salah, Eidarus; Basak, Shyam; Choudhry, Hani; Schofield, Christopher J.

doi:10.1039/d4sc01027b

Chem. Sci.

2024

DOI: 10.1039/d4sc01027b

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Thiophene-fused γ-lactams inhibit the SARS-CoV-2 main protease via reversible covalent acylation

Gayatri,

Lennart Brewitz,

Lewis Ibbotson

et al.

Abstract: Enzyme inhibitors working by O-acylation of nucleophilic serine residues are of immense medicinal importance, as exemplified by the β-lactam antibiotics. By contrast, inhibition of nucleophilic cysteine enzymes by S-acylation has...

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2024

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Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

Barazorda-Ccahuana,

Cárcamo Rodriguez,

Centeno-Lopez

et al. 2024

F1000Res

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Background Although the COVID-19 pandemic has diminished in intensity, the virus continues to circulate globally. The SARS-CoV-2 main protease (Mpro) is a key enzyme in the life cycle of the virus, making it important for the development of treatments against future variants of the virus. In this work, Peruvian natural compounds were evaluated against different mutations of the SARS-CoV-2 Mpro. Methods In silico techniques such as virtual screening, all-atom molecular dynamics simulations, and energy estimation analysis were applied. Results Of the tested compounds by virtual screening, rutin was identified as the best binding agent against the different proposed Mpro mutations. In addition, computational simulations and energy estimation analysis demonstrated the high structural and energetic stability between the Mpro-rutin systems. Conclusions Overall, our study identified rutin as the most promising compound with a strong affinity for various Mpro mutations, potentially playing a key role in the development of new treatments for emerging viral variants.

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Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

Barazorda-Ccahuana,

Cárcamo Rodriguez,

Centeno-Lopez

et al. 2024

F1000Res

View full text Add to dashboard Cite

show abstract

Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

Barazorda-Ccahuana,

Cárcamo Rodriguez,

Centeno-Lopez

et al. 2024

F1000Res

View full text Add to dashboard Cite

show abstract

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Thiophene-fused γ-lactams inhibit the SARS-CoV-2 main protease via reversible covalent acylation

Abstract: Enzyme inhibitors working by O-acylation of nucleophilic serine residues are of immense medicinal importance, as exemplified by the β-lactam antibiotics. By contrast, inhibition of nucleophilic cysteine enzymes by S-acylation has...

Cited by 2 publications

References 104 publications

Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations

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