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Vitamin D is a New Promising Inhibitor to the Main Protease (Mpro) of COVID-19 by Molecular Docking

Al-Mazaideh et al., Journal of Pharmaceutical Research International, doi:10.9734/jpri/2021/v33i29B31603
May 2021  
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Vitamin D for COVID-19
8th treatment shown to reduce risk in October 2020, now with p < 0.00000000001 from 122 studies, recognized in 9 countries.
No treatment is 100% effective. Protocols combine treatments.
5,100+ studies for 111 treatments. c19early.org
In Silico study showing vitamin D binding with Mpro of SARS-CoV-2. Among the compounds tested, vitamin D had the highest potential interaction in terms of total H-bond, van der Waal, torsional, and desolvation energy. Authors recommend adding vitamin D to COVID-19 treatment protocols.
23 preclinical studies support the efficacy of vitamin D for COVID-19:
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 function22-25. Vitamin D inhibits SARS-CoV-2 replication in vitro12,19, mitigates lung inflammation, damage, and lethality in mice with an MHV-3 model for β-CoV respiratory infections12,19, reduces SARS-CoV-2 replication in nasal epithelial cells via increased type I interferon expression15, downregulates proinflammatory cytokines IL-1β and TNF-α in SARS-CoV-2 spike protein-stimulated cells11, attenuates nucleocapsid protein-induced hyperinflammation by inactivating the NLRP3 inflammasome through the VDR-BRCC3 signaling pathway16, may be neuroprotective by protecting the blood-brain barrier, reducing neuroinflammation, and via immunomodulatory effects26, downregulates ACE2 and TMPRSS2 in human trophoblasts and minimizes spike protein-induced inflammation14, minimizes platelet aggregation mediated by SARS-CoV-2 spike protein via inhibiting integrin αIIbβ3 outside-in signaling10, and improves regulatory immune cell levels and control of proinflammatory cytokines in severe COVID-1927. Calcifediol inhibits SARS-CoV-2 papain-like protease (PLpro), a critical enzyme for viral replication9. Symptomatic COVID-19 is associated with a lower frequency of natural killer (NK) cells and vitamin D has been shown to improve NK cell activity28,29.
Al-Mazaideh et al., 26 May 2021, peer-reviewed, 4 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperVitamin DAll
Vitamin D is a New Promising Inhibitor to the Main Protease (Mpro) of COVID-19 by Molecular Docking
Ghassab M Al-Mazaideh, Mohammed H Shalayel, Farhan K Al-Swailmi, Saleem H Aladaileh
Journal of Pharmaceutical Research International, doi:10.9734/jpri/2021/v33i29b31603
In this study, vitamin D has shown greater efficacy of binding with M pro of COVID-19 compared to the recently recommended drugs. The docking study was simulated to streamline interaction effects of Vitamin D, Remdesivir, Chloroquine, Hydroxychloroquine, Aspirin, and Azithromycin complexes with the active site of M pro . Vitamin D is found to have the highest potential interaction in terms of total H-bond, van der Waal, torsional, and desolvation energy which were the lowest among all the selected drugs. The hydroxyl group of vitamin D and the thiol group of M pro cysteine had played a leading role in increasing Vitamin D binding and stability with the M pro pocket by contribution to the inception of three hydrogen bonds. The study recommend that vitamin D can be added to the COVID-19 treatment protocol, which may have the desired effect on viral replication inhibition and decreases mortality.
CONSENT It's not applicable. ETHICAL APPROVAL It's not applicable. COMPETING INTERESTS Authors have declared that no competing interests exist.
References
Baez-Santos, John, Mesecar, The SARS-coronavirus papain-like protease: Structure, function and inhibition by designed antiviral compounds, Antivir. Res
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Chauhan, Kalra, Identification of potent COVID-19 main protease (M PRO ) inhibitors from flavonoids, Res. square. Preprint, doi:10.21203/rs.3.rs-34497/v1
Forli, Huey, Pique, Sanner, Goodsell et al., Computational protein-ligand docking and virtual drug screening with the Auto Dock suite, Nat. Protoc, doi:10.1038/nprot.2016.051
Hansdottir, Monick, Vitamin D effects on lung immunity and respiratory diseases, Vitam. Horm
Jin, Du, Xu, Deng, Liu et al., Structure of M pro from SARS-CoV-2 and discovery of its inhibitors, Nature
Joshi, Joshi, Sharma, Mathpal, Pundir et al., In silico screening of natural compounds against COVID-19 by targeting Mpro and ACE2 using molecular docking, Eur. Rev. Med. Pharmacol. Sci
Jung, Akhmetzhanov, Hayashi, Linton, Yang et al., Real-Time Estimation of the Risk of Death from Novel Coronavirus (COVID-19) Infection: Inference Using Exported Cases, J. Clin. Med
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Martineau, Jolliffe, Greenberg, Aloia, Bergman et al., Vitamin D supplementation to prevent acute respiratory infections: individual participant data meta-analysis, Health Technol. Assess, doi:10.3310/hta23020
Motiwale, Yadav, Kumar, Kushwaha, Choudhir et al., Finding potent inhibitors for COVID-19 main protease (M pro ): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA, J. Biomol. Struct. Dyn, doi:10.1080/07391102.2020.1829501
Narkhede, Pise, Cheke, Cheke, Shinde, Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences, Nat. Prod. Bioprospect, doi:10.1007/s13659-020-00253-1
Pell, Kuang, Viboud, Chowell, Using phenomenological models for forecasting the 2015 Ebola challenge, Epidemics, doi:10.1016/j.epidem.2016.11.002
Rizvi, Shakil, Haneef, A simple click by click protocol to perform docking: Auto Dock 4.2 made easy for nonbioinformaticians, EXCLI J
Roosa, Lee, Kirpich, Rothenberg, Hyman et al., Real-time forecasts of the COVID-19 epidemic in China from February 5th to February 24 th, Infect. Disease Mod
Shalayel, Al-Mazaideh, Aladaileh, Fk, Mg, Vitamin D is a potential inhibitor of COVID-19: In silico molecular docking to the binding site of SARS-CoV-2
Shalayel, Al-Qahtani, Huneif, Vitamin D or flu vaccine-benefits over adverse effects, Br. Biomed Bull
Wang, Cao, Zhang, Yang, Liu et al., Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro, Cell Res
Xu, Baylink, Chen, Reeves, Xiao et al., The importance of vitamin d metabolism as a potential prophylactic, immunoregulatory and neuroprotective treatment for COVID-19, J. Transl. Med, doi:10.1186/s12967-020-02488-5
Yang, Xie, Xue, Yang, Ma et al., Design of wide-spectrum inhibitors targeting coronavirus main proteases, PLoS Biol
Zhang, Lin, Sun, Curth, Drosten et al., Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved αketoamide inhibitors, Science
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