Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study

Miroshnychenko, Kateryna V.; Shestopalova, Anna V.

doi:10.1080/07391102.2021.1914168

Cited by 12 publications

(5 citation statements)

References 101 publications

(149 reference statements)

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“…There are also four docking studies targeting spike glycoprotein RBD of SARS-CoV-2. These studies reveal that AMF can strong bind with spike glycoprotein RBD of SARS-CoV-2 with the binding energies: -7.6 kcal/mol ( Wei et al, 2020 ), -8.7 kcal/mol ( Puttaswamy et al, 2020 ), -8.5 kcal/mol ( Miroshnychenko and Shestopalova (2021) ) and -10.2 kcal/mol ( Rameshkumar et al, 2021 ). However, the binding sites of AMF are different in these studies.…”

Section: Anti-sars-cov-2 Effect Of Amentoflavonementioning

confidence: 85%

“…However, the binding sites of AMF are different in these studies. Wei et al (2020) and Rameshkumar et al (2021) suggest that AMF binds with the outside of the ACE2-binding region, while Miroshnychenko and Shestopalova, (2021) . and Puttaswamy et al (2020) reveal that AMF binds with the ACE2-binding region.…”

Section: Anti-sars-cov-2 Effect Of Amentoflavonementioning

confidence: 99%

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Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid

Xiong

Tang²,

Lai³

et al. 2021

Front. Pharmacol.

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Amentoflavone is an active phenolic compound isolated from Selaginella tamariscina over 40 years. Amentoflavone has been extensively recorded as a molecule which displays multifunctional biological activities. Especially, amentoflavone involves in anti-cancer activity by mediating various signaling pathways such as extracellular signal-regulated kinase (ERK), nuclear factor kappa-B (NF-κB) and phosphoinositide 3-kinase/protein kinase B (PI3K/Akt), and emerges anti-SARS-CoV-2 effect via binding towards the main protease (Mpro/3CLpro), spike protein receptor binding domain (RBD) and RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2. Therefore, amentoflavone is considered to be a promising therapeutic agent for clinical research. Considering the multifunction of amentoflavone, the current review comprehensively discuss the chemistry, the progress in its diverse biological activities, including anti-inflammatory, anti-oxidation, anti-microorganism, metabolism regulation, neuroprotection, radioprotection, musculoskeletal protection and antidepressant, specially the fascinating role against various types of cancers. In addition, the bioavailability and drug delivery of amentoflavone, the molecular mechanisms underlying the activities of amentoflavone, the molecular docking simulation of amentoflavone through in silico approach and anti-SARS-CoV-2 effect of amentoflavone are discussed.

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Section: Anti-sars-cov-2 Effect Of Amentoflavonementioning

confidence: 85%

Section: Anti-sars-cov-2 Effect Of Amentoflavonementioning

confidence: 99%

Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid

Xiong

Tang²,

Lai³

et al. 2021

Front. Pharmacol.

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“…In a study of screening FDA-approved drugs, iron oxide nanoparticles were suggested for COVID-19 treatment . Existing drugs, such as amentoflavone, ledipasvir, tenofovir, levodopa, lopinavir, and ubrogepant, against S protein were investigated. − For natural products inhibiting S protein, studies focusing on indigenous food additives, herbal constituents, antioxidants, traditional medicinal plants, tea, and others − suggested potent inhibitors such as phycocyanobilin, phycoerythrobilin, phycourobilin, folic acid, hinokiflavone, and phytochemicals. Lastly, some other compounds are repurposed to inhibit the S protein.…”

Section: Methods and Approachesmentioning

confidence: 99%

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Gao¹,

Wang²,

Chen³

et al. 2022

Chem. Rev.

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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.

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“…This has been supported by molecular dynamic docking studies [ 18 , 19 ]. Amentoflavone has also been reported to bind to the receptor binding site of the spike glycoprotein of SARS-CoV-2 with a binding energy of −8.5 kcal/mol [ 20 ].…”

Section: Amentoflavone As An Antiviral Agentmentioning

confidence: 99%

Potential of amentoflavone with antiviral properties in COVID-19 treatment

Singh

2021

Asian Biomedicine

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Amentoflavone is one of the flavonoids that are known for their antiviral effects and many of them are predicted to have inhibitory effects against severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome Coronavirus (MERS-CoV) enzymes 3-chymotrypsin-like protease (3CLpro) and papain-like protease (PLpro). Amentoflavone is a biflavonoid found in the herbal extracts of St. John's wort (Hypericum perforatum), Gingko biloba, Selaginella tamariscina, Torreya nucifera, and many other plants. Its pharmacological actions have been listed as antiviral, antibacterial, antioxidant, anti-inflammatory, antidiabetic, antidepressant, and neuroprotective. Molecular docking studies have found that amentoflavone binds strongly to the active site of the main protease (Mpro) of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). As conventional antiviral medications are met with limited success against coronavirus disease-2019 (COVID-19) and vaccines are one of the only weapons against COVID-19 in the pharmaceutical armamentarium, traditional medicines are being considered for the forefront battle against COVID-19. Clinical studies with Hypericum and Gingko extract as additional or alternative drugs/supplements are registered. Here we review the potential of amentoflavone, an active agent in both Hypericum and Gingko extract as an adjunct therapy for COVID-19. Its anti-inflammatory, antioxidant, and sepsis preventive actions could provide protection against the “cytokine storm.” Compared with the herbal extracts, which induce cytochrome P450 (CYP) and uridine 5′-diphospho (UDP)-glucuronosyltransferases (UGT) activity producing a negative herb–drug interaction, amentoflavone is a potent inhibitor of CYP3A4, CYP2C9, and UGT. Further studies into the therapeutic potential of amentoflavone against the coronavirus infection are warranted.

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Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study

Cited by 12 publications

References 101 publications

Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid

Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Potential of amentoflavone with antiviral properties in COVID-19 treatment

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