Dataset Information

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M^pro and antiviral drugs (nirmatrelvir and ritonavir).

ABSTRACT:

Purpose

Currently, a number of medications for coronavirus disease 2019 (COVID-19) treatment are tested in clinical trials; however, credible clinical studies are becoming increasingly difficult to come by. Paxlovid is a ritonavir-boosted nirmatrelvir drug that the U.S. Food and Drug Administration (FDA) authorized for the treatment of COVID-19. This study aimed to demonstrate the interaction of nirmatrelvir and ritonavir on the active site of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M^pro).

Materials and methods

To locate the optimal docking between M^pro and antiviral drugs, and to conduct dynamic simulations between atoms in the fusion areas, various bioinformatics and mathematical equations were applied.

Results

According to the docking data, nirmatrelvir has a stronger interaction with M^pro than ritonavir, which has more multiple bonds. Molecular docking of antiviral drugs such as Paxlovid has a significant impact on the treatment of COVID-19 virus.

Conclusions

According to this study, Paxlovid may work on new strains, including Omicron, because the M^pro mutation P132H in the Omicron variant has no direct effect on the protein.

SUBMITTER: Dawood AA

PROVIDER: S-EPMC9626444 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Publications

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M<sup>pro</sup> and antiviral drugs (nirmatrelvir and ritonavir).

Dawood Ali Adel AA

Advances in medical sciences 20221102 1

<h4>Purpose</h4>Currently, a number of medications for coronavirus disease 2019 (COVID-19) treatment are tested in clinical trials; however, credible clinical studies are becoming increasingly difficult to come by. Paxlovid is a ritonavir-boosted nirmatrelvir drug that the U.S. Food and Drug Administration (FDA) authorized for the treatment of COVID-19. This study aimed to demonstrate the interaction of nirmatrelvir and ritonavir on the active site of severe acute respiratory syndrome coronaviru ...[more]

PMID: 36368287

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Project description:IntroductionAntiviral treatment can reduce the burden of COVID-19. But utilisation can be suboptimal, even in a setting like Singapore where it is fully subsidized for those with selected medical conditions and older adults (≥ 50 years). We hence investigated the factors affecting awareness, acceptance, and initiative to request Paxlovid.MethodsWe assessed the Paxlovid awareness, factors impacting its uptake in a survey conducted from August 2022 to September 2022 through the SOCRATES cohort. Multivariable logistic regression was used to investigate associations between sociodemographics, perceptions, and attitudes with the key study outcomes.ResultsAmong respondents to the Paxlovid survey, 54% were aware of Paxlovid. On being provided essential details about Paxlovid, 75% reported they would likely be receptive to taking it if prescribed, and 38% indicated the initiative to request for it if it was not suggested by their doctors. Factors associated with awareness of Paxlovid include aged 40 years old and above, higher education, citing websites as an information source, greater trust in healthcare providers (aOR: 1.65, 95% CI 1.26 - 2.15) and government communications (aOR: 0.69, 95% CI 0.55 - 0.86), and higher perceived risk of COVID-19 infection (aOR: 1.25, 95% CI 1.10 - 1.42). Factors associated with acceptance to take Paxlovid include male gender, citing trust in healthcare providers (aOR: 1.49, 95% CI 1.11 - 1.99) and government communications (aOR: 1.38, 95% CI 1.09 - 1.76), and higher perceived severity of COVID-19 (aOR: 1.23, 95% CI 1.07 - 1.42). Factors associated with initiative to request Paxlovid include male gender, having pre-existing diabetes and higher perceived severity of COVID-19 (aOR: 1.24, 95% CI 1.09 - 1.40). The most common reasons for why respondents might not take Paxlovid were concerns about side effects (64%), concerns about costs (29%), and the perception that COVID-19 is a mild (25%).ConclusionThe majority of our respondents would take Paxlovid if it was prescribed to them, but a much smaller proportion would have the initiative to request for this. Key factors that may influence uptake are COVID-19 threat perceptions, trust in healthcare and government, and perceptions of the drug's side effects and cost.

Dataset Information

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M^pro and antiviral drugs (nirmatrelvir and ritonavir).

Purpose

Materials and methods

Results

Conclusions

Publications

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M<sup>pro</sup> and antiviral drugs (nirmatrelvir and ritonavir).

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between Mpro and antiviral drugs (nirmatrelvir and ritonavir).

Purpose

Materials and methods

Results

Conclusions

Publications

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M<sup>pro</sup> and antiviral drugs (nirmatrelvir and ritonavir).

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M^pro and antiviral drugs (nirmatrelvir and ritonavir).