“…No adverse outcomes have been reported in published trials [27]. To validate our M pro assay, we first examined the inhibitory effect of vitamin C on M pro in vitro [12]. The previously reported inhibitory activity of vitamin C against M pro was confirmed in our study.…”
Section: Discussionsupporting
confidence: 68%
“…After initial in silico screen- ing of Drugspace using EIIP/AQVN filter [11], followed by further filtering of drugs by virtual ligand-based screening and molecular adhesion, we identified arginine as a candidate M pro inhibitor [10]. In another computer-based study, arginine was identified amongst the 20 amino acids as the best inhibitor of the main protease in SARS-CoV-2 [12]. In our earlier in silico work, we also proposed vitamin C as a candidate M pro inhibitor.…”
Background: Drug resistance is a critical problem in health care that affects therapy outcomes and requires new approaches to drug design. SARS-CoV-2 M pro mutations are of concern as they can potentially reduce therapeutic efficacy. Viral infections are amongst the many disorders for which nutraceuticals have been employed as an adjunct therapy. The aim of this study was to examine the potential in vitro activity of L-arginine and vitamin C against SARS-CoV-2 M pro . Methods: The M pro inhibition assay was developed by cloning, expression, purification, and characterization of M pro . Selected compounds were then screened for protease inhibition. Results: Larginine was found to be active against SARS-CoV-2 M pro , while a vitamin C/L-arginine combination had a synergistic antiviral action against M pro . These findings confirm the results of our previous in silico repurposing study that showed L-arginine and vitamin C were potential M pro inhibitors. Moreover, they suggest a possible molecular mechanism to explain the beneficial effect of arginine in COVID patients. Conclusions: The findings of the current study are important because they help to identify COVID-19 treatments that are efficient, inexpensive, and have a favorable safety profile. The results of this study also suggest a possible adjuvant nutritional strategy for COVID-19 that could be used in conjunction with pharmacological agents.
“…No adverse outcomes have been reported in published trials [27]. To validate our M pro assay, we first examined the inhibitory effect of vitamin C on M pro in vitro [12]. The previously reported inhibitory activity of vitamin C against M pro was confirmed in our study.…”
Section: Discussionsupporting
confidence: 68%
“…After initial in silico screen- ing of Drugspace using EIIP/AQVN filter [11], followed by further filtering of drugs by virtual ligand-based screening and molecular adhesion, we identified arginine as a candidate M pro inhibitor [10]. In another computer-based study, arginine was identified amongst the 20 amino acids as the best inhibitor of the main protease in SARS-CoV-2 [12]. In our earlier in silico work, we also proposed vitamin C as a candidate M pro inhibitor.…”
Background: Drug resistance is a critical problem in health care that affects therapy outcomes and requires new approaches to drug design. SARS-CoV-2 M pro mutations are of concern as they can potentially reduce therapeutic efficacy. Viral infections are amongst the many disorders for which nutraceuticals have been employed as an adjunct therapy. The aim of this study was to examine the potential in vitro activity of L-arginine and vitamin C against SARS-CoV-2 M pro . Methods: The M pro inhibition assay was developed by cloning, expression, purification, and characterization of M pro . Selected compounds were then screened for protease inhibition. Results: Larginine was found to be active against SARS-CoV-2 M pro , while a vitamin C/L-arginine combination had a synergistic antiviral action against M pro . These findings confirm the results of our previous in silico repurposing study that showed L-arginine and vitamin C were potential M pro inhibitors. Moreover, they suggest a possible molecular mechanism to explain the beneficial effect of arginine in COVID patients. Conclusions: The findings of the current study are important because they help to identify COVID-19 treatments that are efficient, inexpensive, and have a favorable safety profile. The results of this study also suggest a possible adjuvant nutritional strategy for COVID-19 that could be used in conjunction with pharmacological agents.
“…Yadav et al suggested the higher reactivity of favipiravir toward Mpro since the presence of electron donor and receptor groups in favipiravir displayed the capability of forming a complex with the external target molecule. Other similar studies include refs and − . DFT calculations by Aitouna et al , indicated the epoxidation reaction of parthenolide and himachalene derivatives presented high chemoselectivity.…”
Despite
tremendous
efforts in the past two years, our understanding
of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host
interactions, immune response, virulence, transmission, and evolution
is still very limited. This limitation calls for further in-depth
investigation. Computational studies have become an indispensable
component in combating coronavirus disease 2019 (COVID-19) due to
their low cost, their efficiency, and the fact that they are free
from safety and ethical constraints. Additionally, the mechanism that
governs the global evolution and transmission of SARS-CoV-2 cannot
be revealed from individual experiments and was discovered by integrating
genotyping of massive viral sequences, biophysical modeling of protein–protein
interactions, deep mutational data, deep learning, and advanced mathematics.
There exists a tsunami of literature on the molecular modeling, simulations,
and predictions of SARS-CoV-2 and related developments of drugs, vaccines,
antibodies, and diagnostics. To provide readers with a quick update
about this literature, we present a comprehensive and systematic methodology-centered
review. Aspects such as molecular biophysics, bioinformatics, cheminformatics,
machine learning, and mathematics are discussed. This review will
be beneficial to researchers who are looking for ways to contribute
to SARS-CoV-2 studies and those who are interested in the status of
the field.
“…22 ) conducted on the SARS-CoV-2 protease with and without arginine. This made it possible to calculate the change in FE (ΔG) for the building of the complex, which was determined to be 2.74 kcal/mol [109] . Fig.…”
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