Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies

Tatar, Gizem; Salmanli, Merve; Dogru, Yakup; Tüzüner, Tamer

doi:10.1080/07391102.2021.1900919

Cited by 10 publications

(5 citation statements)

References 56 publications

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“…[ 9 ] In another recent computational investigation, chlorhexidine exhibited has the strongest binding affinity to the M pro as compared to some flavonoid compounds, and similar residues for interaction as observed in our study have also been reported. [ 10 ] These key binding interactions provide strong evidence of effective inhibitor activity of chlorhexidine against the COVID-19 and related coronaviruses.…”

Section: Discussionmentioning

confidence: 99%

Chlorhexidine and SARS-CoV-2 main protease

Jain

Grover

Kumar³

et al. 2022

Journal of Indian Society of Periodontology

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As the beginning of the COVID-19 pandemic, numerous attempts have been made to identify specific antiviral mouth rinses which may help reduce the salivary viral load of severe acute respiratory syndrome coronavirus 2 (SARS-CoV2). Although the results from in vivo well-controlled clinical studies are yet pending, many contemporary antimicrobial mouth rinses have been explored for potential antiviral properties with respect to SARS-CoV-2. The most widely used compounds such as povidone-iodine, chlorhexidine, hydrogen peroxide, and essential oils have been known to have antiviral activity by targeting the outer lipid membrane or by denaturing the capsid proteins of enveloped virus SARS-CoV. Until now, there has been scanty scientific evidence on the molecular basis of interaction of the gold standard antimicrobial mouth rinse as an underlying mechanism of its anti-SARS-CoV-2 effect. The current communication reports the findings of our in silico docking study pertaining to understand the interactions of chlorhexidine with the most well-studied target of the SARS-CoV main protease.

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Section: Discussionmentioning

confidence: 99%

Chlorhexidine and SARS-CoV-2 main protease

Jain

Grover

Kumar³

et al. 2022

Journal of Indian Society of Periodontology

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“…Notably, ongoing research aims to assess the efficacy of certain flavonoids against COVID-19. For instance, bioactive flavonoids like isobavachalcone, herbacetin, and quercetin exhibit considerable promise as anti-coronavirus (anti-CoV) agents (Solnier & Fladerer, 2021;Tatar et al, 2022). Among these, quercetin stands out for its remarkable ability to suppress SARS-CoV-2 infection and modulate the immune system.…”

Section: Flavonoids In the Treatment Of Covid-19 Diseasementioning

confidence: 99%

Flavonoids derived from medicinal plants as a COVID‐19 treatment

Sopjani,

Falco,

Impellitteri

et al. 2024

Phytotherapy Research

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The severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) causes COVID‐19 disease. Through its viral spike (S) protein, the virus enters and infects epithelial cells by utilizing angiotensin‐converting enzyme 2 as a host cell's receptor protein. The COVID‐19 pandemic had a profound impact on global public health and economies. Although various effective vaccinations and medications are now available to prevent and treat COVID‐19, natural compounds derived from medicinal plants, particularly flavonoids, demonstrated therapeutic potential to treat COVID‐19 disease. Flavonoids exhibit dual antiviral mechanisms: direct interference with viral invasion and inhibition of replication. Specifically, they target key viral molecules, particularly viral proteases, involved in infection. These compounds showcase significant immunomodulatory and anti‐inflammatory properties, effectively inhibiting various inflammatory cytokines. Additionally, emerging evidence supports the potential of flavonoids to mitigate the progression of COVID‐19 in individuals with obesity by positively influencing lipid metabolism. This review aims to elucidate the molecular structure of SARS‐CoV‐2 and the underlying mechanism of action of flavonoids on the virus. This study evaluates the potential anti‐SARS‐CoV‐2 properties exhibited by flavonoid compounds, with a specific interest in their structure and mechanisms of action, as therapeutic applications for the prevention and treatment of COVID‐19. Nevertheless, a significant portion of existing knowledge is based on theoretical frameworks and findings derived from in vitro investigations. Further research is required to better assess the effectiveness of flavonoids in combating SARS‐CoV‐2, with a particular emphasis on in vivo and clinical investigations.

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“…IBC can inhibit PLpro in a dose‐dependent manner, thus showing antiviral effects (Kim et al, 2014). Protease (3CLpro) plays a key role in the life cycle of coronavirus (CoVs), and IBC can be used as a target to show a significant inhibitory effect on CoVs (Jo, Kim, Kim, Shin, & Kim, 2019; Solnier & Fladerer, 2021; Tatar, Salmanli, Dogru, & Tuzuner, 2021). IBC, a small molecule with a conjugated thick ring structure, is the most promising inhibitor of coronavirus (Attia et al, 2020).…”

Section: Pharmacological Effects Of Ibcmentioning

confidence: 99%

Isobavachalcone: A comprehensive review of its plant sources, pharmacokinetics, toxicity, pharmacological activities and related molecular mechanisms

Xing

Meng

Wang

2022

Phytotherapy Research

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Isobavachalcone (IBC), also known as isobapsoralcone, is a natural flavonoid widely derived from many medicinal plants, including Fabaceae, Moraceae, and so forth. IBC has been paid more and more attention by researchers in recent years due to its pharmacological activity in many diseases. This review aims to describe in detail the plant sources, pharmacokinetics, toxicity, pharmacological activities, and molecular mechanisms of IBC on various diseases. We found that IBC can be obtained not only by extraction but also by chemical synthesis. Pharmacokinetic studies have shown that IBC has low bioavailability, but can penetrate the blood–brain barrier and is widely distributed in the brain. Its pharmacological activities mainly include anticancer, antibacterial, anti‐inflammatory, antiviral, neuroprotective, bone protection, and other activities. In particular, IBC shows strong anti‐tumor and anti‐inflammatory therapeutic potential due to its anti‐cancer and anti‐inflammatory activities. However, due to its hepatotoxicity, there may be more drug interactions. Therefore, more and more in‐depth studies are needed for its clinical application. Mechanically, IBC can induce the production of reactive oxygen species (ROS), inhibit AKT, ERK, and Wnt pathways, and promote apoptosis of cancer cells through mitochondrial or endoplasmic reticulum pathways. IBC can inhibit the NF‐κB pathway and the production of multiple inflammatory mediators by activating NRF2/HO‐1 pathway, thus producing anti‐inflammatory effects. Moreover, we discussed the limitations of current research on IBC and put forward some new perspectives and challenges, which provide a strong basis for clinical application and new drug development of IBC in the future.

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Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies

Cited by 10 publications

References 56 publications

Chlorhexidine and SARS-CoV-2 main protease

Chlorhexidine and SARS-CoV-2 main protease

Flavonoids derived from medicinal plants as a COVID‐19 treatment

Isobavachalcone: A comprehensive review of its plant sources, pharmacokinetics, toxicity, pharmacological activities and related molecular mechanisms

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