Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

Smith, Micholas Dean; Smith, Jeremy C.

doi:10.26434/chemrxiv.11871402.v2

Cited by 22 publications

(19 citation statements)

References 29 publications

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“…Furthermore, as observed in prediction models that quercetin binds SARS-CoV-2 S-protein at its host receptor region or to the S-protein-human ACE2 interface interfering the virus entry into cells indicating its therapeutic potential (110). This prediction is consistent with the reports that both quercetin and a structurally similar luteolin inhibits the SARS-CoV virus infection (111).…”

Section: Quercetinsupporting

confidence: 89%

Immune-Boosting, Antioxidant and Anti-inflammatory Food Supplements Targeting Pathogenesis of COVID-19

et al. 2020

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The COVID-19 is an acute and contagious disease characterized by pneumonia and ARDS. The disease is caused by SARS-CoV-2, which belongs to the family of Coronaviridae along with MERS-CoV and SARS-CoV-1. The virus has the positive-sense RNA as its genome encoding for ∼26 proteins that work together for the virus survival, replication, and spread in the host. The virus gets transmitted through the contact of aerosol droplets from infected persons. The pathogenesis of COVID-19 is highly complex and involves suppression of host antiviral and innate immune response, induction of oxidative stress followed by hyper inflammation described as the "cytokine storm," causing the acute lung injury, tissue fibrosis, and pneumonia. Currently, several vaccines and drugs are being evaluated for their efficacy, safety, and for determination of doses for COVID-19 and this requires considerable time for their validation. Therefore, exploring the repurposing of natural compounds may provide alternatives against COVID-19. Several nutraceuticals have a proven ability of immune-boosting, antiviral, antioxidant, anti-inflammatory effects. These include Zn, vitamin D, vitamin C, curcumin, cinnamaldehyde, probiotics, selenium, lactoferrin, quercetin, etc. Grouping some of these phytonutrients in the right combination in the form of a food supplement may help to boost the immune system, prevent virus spread, preclude the disease progression to severe stage, and further suppress the hyper inflammation providing both prophylactic and therapeutic support against COVID-19.

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Section: Quercetinsupporting

confidence: 89%

Immune-Boosting, Antioxidant and Anti-inflammatory Food Supplements Targeting Pathogenesis of COVID-19

et al. 2020

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“…Previous studies indicate that quercetin can suppress the replication of RNA viruses-like influenza and coronavirus. Quercetin is reported to inhibit SARS CoV2 (spike protein) attachment to ACE2 and thus interfering with the endocytosis or entry of SARS CoV2 into cells and thus act as an anti-SARS CoV2 agent (Smith and Smith, 2020). Moreover, a better anti-corona virus effect was found with quercetin, when combined with vitamin C, thus demonstrating their immunomodulatory and anti-viral properties.…”

Section: Quercetinmentioning

confidence: 98%

“…Similarly, oxidative stress and inflammation result in altered immune response (innate and acquired immunity) which plays a dominant role in the pathophysiology of COVID-19 (Leisman et al, 2020). Furthermore, studies have indicated that elevated ROS production (oxidative burs/stress), cytokine storm (inflammation), immune dysfunction end up in multi-organ failure by altering various normal cellular functions like autophagy, apoptosis, necrosis (cell death), cell energy system (mitochondrial dysfunction) along with altered microbiota flora (microbiota dysbiosis) could increase the severity of SARS-CoV2 infection (Yuki et al, 2020;Smith et al, 2020).…”

Section: An Overview On the Pathophysiology Of Covid-19mentioning

confidence: 99%

Impact of dietary nutrients (functional foods/nutraceuticals) and micronutrients on COVID-19: A review

Wong

Chan

Venkatakrishnan

et al. 2021

JFB

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The world health organization (WHO) announced that coronavirus 2019 (COVID-19) is a pandemic. Considering the pandemic spread of Covid-19, many researchers have shown immense interest in various functional foods/nutraceuticals and dietary supplements to improve immune function and overall health status and thus lower the risk of COVID-19 infection. Studies have indicated that a balanced diet rich in various nutrients especially micronutrients plays a huge role in recovering and preventing COVID-19 related health issues. Improvement of obesity could reduce the risk of COVID-19 infection owing to the less angiotensin-conversion enzyme 2 receptors and increase the effect of vaccination. This review signifies the importance of various food bioactives along with dietary supplements (balanced diet) rich in various micronutrients against COVID-19 and its related anomalies. Moreover, this contribution helps non-specialists to understand the importance of various functional foods/nutraceuticals based on the dietary/supplementation recommendations indicated by various popular nutritional or dietary or health organizations. To sum up this contribution, healthy life style and balanced nutrition play important role on immune system. Reducing obesity becomes a critical point on the COVID-19 infection. The most important is to find the potential and effective food bioactives, which might act as supportive or complementary therapy (prophylactic) for mitigating the risk and comorbidity associated with COVID-19.

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“…According to a computational docking model, some small molecules can be identified. These molecules are competent to restrict viral recognition of host cells and/or interfere with host-virus interactions by virtue of binding to the isolated viral S protein or the S protein-human ACE2 receptor interface [19].…”

Section: Potential Of Quercetin In Curing the Sars-cov-2mentioning

confidence: 99%

The role of quercetin and curcumin in the treatment of COVID-19 infection: potential for combination of natural compounds

Zhang

2023

Second International Conference on Biological Engineering and Medical Science (ICBioMed 2022)

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SARS-CoV-2 was originally discovered in China in late 2019 and is a member of the family of enveloped, single-strand RNA viruses known as Betacorona-virus in the Coronaviridae. Since then, it has spread throughout the entire world, generating the COVID-19 epidemic, which has a high infectivity and mortality rate. Nowadays, remdesivir and a few other neutralizing antibodies have been used extensively to treat COVID-19, and other medications are now being found to have anti-coronavirus properties both in vitro and in vivo. Remdesivir's therapeutic outcomes are debatable, though, and the world still needs new antiviral medications imminently. Quercetin and curcumin, both natural compounds derived from plants, may be an option for patients with COVID-19 as a kind of treatment. Molecular docking indicates the great ability of treating COVID-19, and the combination in use may be allowed based on similar mechanisms for treating SARS-CoV-2. This review aims to summarize the role of quercetin and curcumin acting as anti-coronavirus agents, point out the lack of clinical trials of their combined use, and emphasize the use of natural compounds in treating COVID-19.

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Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

Cited by 22 publications

References 29 publications

Immune-Boosting, Antioxidant and Anti-inflammatory Food Supplements Targeting Pathogenesis of COVID-19

Immune-Boosting, Antioxidant and Anti-inflammatory Food Supplements Targeting Pathogenesis of COVID-19

Impact of dietary nutrients (functional foods/nutraceuticals) and micronutrients on COVID-19: A review

The role of quercetin and curcumin in the treatment of COVID-19 infection: potential for combination of natural compounds

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