Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study

Arora, Sumit; Lohiya, Govind K.; Moharir, Keshav S.; Shah, Sapan; Yende, Subhash R.

doi:10.1016/j.dcmed.2020.12.003

Cited by 32 publications

(30 citation statements)

References 37 publications

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“…The major proteins known to be responsible for the life cycle of viruses have been reported. This protein plays a role in the maturation process of viral proteins to become a target in developing new antivirals [ 2 – 4 ].…”

Section: Introductionmentioning

confidence: 99%

“…Several secondary metabolites from plants have been reported to have good inhibitory activity against the SARS-CoV-2 main protease. The terpenoid and triterpenoid compounds are the strongest inhibitor [ 2 , 3 ]. Previous studies reported that rutin had the best inhibitory effect, even compared to the FDA-approved COVID19 antiviral (Remdesivir) [ 2 , 5 ].…”

Section: Introductionmentioning

confidence: 99%

“…The terpenoid and triterpenoid compounds are the strongest inhibitor [ 2 , 3 ]. Previous studies reported that rutin had the best inhibitory effect, even compared to the FDA-approved COVID19 antiviral (Remdesivir) [ 2 , 5 ]. This terpenoid is known to bind stably to the SARS-CoV-2 main protease receptor (PDB ID 6YNQ).…”

Section: Introductionmentioning

confidence: 99%

“…This terpenoid is known to bind stably to the SARS-CoV-2 main protease receptor (PDB ID 6YNQ). Since the 6YNQ protein has never been identified to have mutations, it has been an appealing focus in developing antivirals using the in silico approach [ 2 ].…”

Section: Introductionmentioning

confidence: 99%

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Flavonoid compounds of buah merah (Pandanus conoideus Lamk) as a potent SARS-CoV-2 main protease inhibitor: in silico approach

Umar

2021

Futur J Pharm Sci

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Background COVID19 is a global pandemic that threatens all nations. As there is no effective antiviral drug for COVID19, we examined the potency of natural ingredients against the SARS-CoV-2 main protease (PDB ID 6YNQ). Buah merah is a typical fruit from Papua, Indonesia, which is known to contain high levels of carotenoids and flavonoids. The contents have been proven to be effective as antiparasitic and anti-HIV. An in silico approach to 16 metabolites of buah merah (Pandanus conoideus Lamk) was carried out using AutoDock Vina. Furthermore, the study of the dynamics of ligand–protein interactions was carried out using CABS Flex 2.0 server to determine the test ligand and receptor complexes' stability. ADMET prediction was also carried out to study the pharmacokinetic profile of potential antiviral candidates. Result The docking results showed that 3 of the 16 buah merah metabolites were potent inhibitors against the SARS-CoV-2 main protease. The flavonoid compounds are quercetin 3′-glucoside, quercetin 3-O-glucose, and taxifolin 3-O-α-arabinopyranose with a binding affinity of − 9.7, − 9.3, and − 8.8, respectively, with stable ligand–protein complex. ADMET study shows that the three compounds are easily dissolved, easily absorbed orally and topically, have a high unbound fraction, low toxicity, and non-irritant. Conclusion We conclude that quercetin 3′-glucoside, quercetin 3-O-glucose, and taxifolin 3-O-α-arabinopyranose can be used and improved as potential anti-SARS-CoV-2 agents in further study.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Flavonoid compounds of buah merah (Pandanus conoideus Lamk) as a potent SARS-CoV-2 main protease inhibitor: in silico approach

Umar

2021

Futur J Pharm Sci

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“…No estudo realizado porArora et al (2020) alguns antivirais conhecidos e outros flavonóides foram selecionados para alvejar a protease 6YNQ do SARS-CoV-2, e estudos de docking molecular foram realizados para avaliar seu efeito antiviral potencial. Os resultados encontrados apontam três flavonóides, rutina, baicaleína e fisetina, considerados inibidores potenciais da protease 6YNQ do SARS-CoV-2.…”

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Compostos bioativos derivados de matrizes alimentares com potencial terapêutico para a infecção por Sars-Cov-2: Uma revisão de estudos in silico

Costa

Lima

Carvalho

et al. 2021

RSD

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O trabalho objetivou realizar revisão da literatura acerca das evidências científicas disponíveis sobre o potencial terapêutico que alguns compostos bioativos podem exercer sobre a infecção por Sars-Cov-2, a partir de testes realizados com as técnicas de docking molecular. A revisão integrativa foi realizada a partir de buscas nos bancos de dados eletrônicos acerca de publicações de artigos originais escritos em inglês e português, entre os anos de 2019 a 2021. As buscas foram realizadas nas bases de dados: Science Direct (Biblioteca virtual da Elsevier), Scielo (Scientific Electronic Library Online), Pubmed/Medline (Medical Literature Analysis and Retrievel System Online) e BVS (Biblioteca Virtual em saúde), utilizando como descritores em saúde de acordo com a plataforma DeCS/MeSH as palavras: Compostos bioativos derivados de alimentos, replicação, SARS-CoV-2, in silico, nos idiomas inglês e português, utilizando o termo ‘’and’’ como operador booleano. Após o processo de busca e seleção utilizando os critérios citados na metodologia, foram selecionados 6 artigos. Produtos naturais derivados de matrizes alimentares podem ser uma fonte valiosa de novos compostos bioativos para combater a pandemia da COVID-19. De acordo com os resultados relatados nesta revisão, vários compostos naturais, incluindo polifenóis e flavonóides, mostraram a capacidade de prevenir a replicação do SARS-CoV-2 por meio da inibição das principais proteases do vírus, para assim mitigar as consequências clínicas da infecção, de acordo com a técnica in silico utilizada.

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Redox stress in COVID-19: Implications for hematologic disorders

Yang

2022

Best Practice & Research Clinical Haematology

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Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study

Cited by 32 publications

References 37 publications

Flavonoid compounds of buah merah (Pandanus conoideus Lamk) as a potent SARS-CoV-2 main protease inhibitor: in silico approach

Flavonoid compounds of buah merah (Pandanus conoideus Lamk) as a potent SARS-CoV-2 main protease inhibitor: in silico approach

Compostos bioativos derivados de matrizes alimentares com potencial terapêutico para a infecção por Sars-Cov-2: Uma revisão de estudos in silico

Redox stress in COVID-19: Implications for hematologic disorders

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