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Binding of inhibitors to the monomeric and dimeric SARS-CoV-2 Mpro

Tam, Nguyen Minh ; Nam, Pham Cam ; Quang, Duong Tuan ; Tung, Nguyen Thanh ; Vu, Van V ; Ngo, Son Tung

RSC advances, 2021-01, Vol.11 (5), p.2926-2934 [Periódico revisado por pares]

England: Royal Society of Chemistry

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  • Título:
    Binding of inhibitors to the monomeric and dimeric SARS-CoV-2 Mpro
  • Autor: Tam, Nguyen Minh ; Nam, Pham Cam ; Quang, Duong Tuan ; Tung, Nguyen Thanh ; Vu, Van V ; Ngo, Son Tung
  • Assuntos: Binding ; CAD ; Chemistry ; Computer aided design ; Dimers ; Inhibitors ; Ligands ; Protease ; Severe acute respiratory syndrome coronavirus 2 ; Viral diseases
  • É parte de: RSC advances, 2021-01, Vol.11 (5), p.2926-2934
  • Notas: 10.1039/d0ra09858b
    Electronic supplementary information (ESI) available: The binding pose of ligands to SARS-CoV-2 Mpro, pulling forces and works over 8 independent trajectories of SMD simulations, interaction diagram between inhibitors and SARS-CoV-2 Mpro, the binding pose of other inhibitors to SARS-CoV-2 Mpro, the pulling force and pulling work of other inhibitors to SARS-CoV-2 Mpro. See DOI
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
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  • Descrição: SARS-CoV-2 rapidly infects millions of people worldwide since December 2019. There is still no effective treatment for the virus, resulting in the death of more than one million patients. Inhibiting the activity of SARS-CoV-2 main protease (Mpro), 3C-like protease (3CLP), is able to block the viral replication and proliferation. In this context, our study has revealed that in silico screening for inhibitors of SARS-CoV-2 Mpro can be reliably done using the monomeric structure of the Mpro instead of the dimeric one. Docking and fast pulling of ligand (FPL) simulations for both monomeric and dimeric forms correlate well with the corresponding experimental binding affinity data of 24 compounds. The obtained results were also confirmed via binding pose and noncovalent contact analyses. Our study results show that it is possible to speed up computer-aided drug design for SARS-CoV-2 Mpro by focusing on the monomeric form instead of the larger dimeric one. Binding of inhibitors to the monomeric SARS-CoV-2 Mpro is similar to the dimeric one.
  • Editor: England: Royal Society of Chemistry
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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