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New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices

Morales-Bayuelo et al., F1000Research, doi:10.12688/f1000research.123550.3
Dec 2023  
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Vitamin D for COVID-19
8th treatment shown to reduce risk in October 2020
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In Silico analysis showing that cholecalciferol (vitamin D3) binds to the SARS-CoV-2 RNA-dependent RNA polymerase active site. Favorable stabilizing interactions were predicted, including hydrogen bonding with residues serine 759, glutamic acid 166, and tryptophan 617. The binding affinity was significant enough to generate a defined binding pocket contour matching other proven COVID-19 medication candidates.
Vitamin D has been identified by the European Food Safety Authority (EFSA) as having sufficient evidence for a causal relationship between intake and optimal immune system function EFSA, EFSA (B), Galmés, Galmés (B). Vitamin D inhibits SARS-CoV-2 replication in vitro Campolina-Silva, Pickard, mitigates lung inflammation, damage, and lethality in mice with an MHV-3 model for β-CoV respiratory infections Campolina-Silva, Pickard, reduces SARS-CoV-2 replication in nasal epithelial cells via increased type I interferon expression Sposito, downregulates proinflammatory cytokines IL-1β and TNF-α in SARS-CoV-2 spike protein-stimulated cells Alcalá-Santiago, may be neuroprotective by protecting the blood-brain barrier, reducing neuroinflammation, and via immunomodulatory effects Gotelli, and improves regulatory immune cell levels and control of proinflammatory cytokines in severe COVID-19 Saheb Sharif-Askari. Symptomatic COVID-19 is associated with a lower frequency of natural killer (NK) cells and vitamin D has been shown to improve NK cell activity Graydon, Oh.
Study covers vitamin D and vitamin C.
Morales-Bayuelo et al., 11 Dec 2023, peer-reviewed, 2 authors. Contact:
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperVitamin DAll
New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices
Alejandro Morales-Bayuelo, Jesús Sánchez-Márquez
F1000Research, doi:10.12688/f1000research.123550.1
Background The severe acute respiratory syndrome coronavirus (SARS-CoV)-2 virus causes an infectious illness named coronavirus disease 2019 (COVID-19). SARS-CoV is a positive-sense single-stranded RNA virus from the Betacoronavirus genus. The SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) has an important role in the viral life cycle and its active site is a very accessible region, thus a potential therapeutic approach may be to target this region to study the inhibition of viral replication. Various preexisting drugs have been proposed for the treatment of COVID-19 and the use of existing antiviral agents may reduce the time and cost of new drug discoveries, but the efficacy of these drugs is limited. Therefore, the aim of the present study was to evaluate a number of ligands used as SARS-CoV-2 virus inhibitors to determine the suitability of them for potential COVID-19 treatment. Methods In this study, we selected a series of ligands used as SARS-CoV-2 virus inhibitors such as: abacavir, acyclovir, amprenavir, ascorbic acid vitamin C, azithromycin, baloxavir, boceprevir, cholecalciferol vitamin D, cidofovir, edoxudine, emtricitabine, hydroxychloroquine and
Open Peer Review Is the study design appropriate and is the work technically sound? Yes Are sufficient details of methods and provided to allow replication by others? Yes If applicable, is the statistical analysis and its interpretation appropriate? I cannot comment. A qualified statistician is required. Are all the source data underlying the results available to ensure full reproducibility? Yes Are the conclusions drawn adequately supported by the results? Partly Competing Interests: No competing interests were disclosed. Reviewer Expertise: Computational chemistry; DFT; Nanotechnology; Docking simulation I confirm that I have read this submission and believe that I have an appropriate level of expertise to confirm that it is of an acceptable scientific standard, however I have significant reservations, as outlined above. Author Response 17 Jul 2023 Alejandro Morales-Bayuelo 1. What are the novelties of the manuscript? What's new in this manuscript compared to similar papers? Answer: There is currently no effective treatment for Covid-19. Therefore, there are a series of drugs such as those listed in this article that have been used for the treatment of this disease, however they have not been associated as solutions for covid-19. That is why carrying out studies that show that the drugs used are directly related to the Covid-19 proteins is pertinent. 2. The introduction section should be written in a higher quality way, i.e. more up-to-date references. The..
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