Investigation of the inhibitory activity of some dietary bioactive flavonoids against SARS-CoV-2 using molecular dynamics simulations and MM-PBSA calculations

Varughese, Jibin K.; Libin, K L Joseph; Sindhu, Kallikkakam S.; Rosily, A V; Abi, T.G.

doi:10.1080/07391102.2021.1891139

Cited by 16 publications

(7 citation statements)

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“…Considering the described results, amentoflavone is a great inhibitor candidate for Nsp5 because it interacts with two catalytic residues, Glu166, and the S1/S2 subsites, which are the key elements for the recognition of substrates [ 51 , 52 ]. Our results shows a binding score of − 8.90 ± 0.01 kcal/mol for amentoflavone-Nsp5 complex; this value is comparable with other studies which report similar interacting residues and binding scores of − 7.589 kcal/mol (PDB ID: 6WNP) [ 53 ], − 9.4 kcal/mol (PDB ID: 6M2N) [ 49 ], − 9.2 kcal/mol (PDB ID: 6LU7) [ 54 ], − 27.0441 kcal/mol (PDB ID: 6LU7) [ 55 ], − 9.6 kcal/mol (PDB ID: 6LU7) [ 56 ], − 8.9 kcal/mol (protein modeled in Swiss Modeler) [ 57 ], − 10.2 kcal/mol (PDB ID: 6LU7) [ 58 ], and − 10.0 kcal/mol (PDB ID: 6LU7) [ 59 ].…”

Section: Resultsmentioning

confidence: 99%

In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate

et al. 2022

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Despite the development of vaccines against COVID-19 disease and the multiple efforts to find efficient drugs as treatment for this virus, there are too many social, political, economic, and health inconveniences to incorporate a fully accessible plan of prevention and therapy against SARS-CoV-2. In this sense, it is necessary to find nutraceutical/pharmaceutical drugs as possible COVID-19 preventives/treatments. Based on their beneficial effects, flavonoids are one of the most promising compounds. Therefore, using virtual screening, 478 flavonoids obtained from the KEGG database were evaluated against non-structural proteins Nsp1, Nsp3, Nsp5, Nsp12, and Nsp15, which are essential for the virus-host cell infection, searching for possible multitarget flavonoids. Amentoflavone, a biflavonoid found mainly in Ginkgo biloba , Lobelia chinensis , and Byrsonima intermedia , can interact and bind with the five proteins, suggesting its potential as a multitarget inhibitor. Molecular docking calculations and structural analysis (RMSD, number of H bonds, and clustering) performed from molecular dynamics simulations of the amentoflavone-protein complex support this potential. The results shown here are theoretical evidence of the probable multitarget inhibition of non-structural proteins of SARS-CoV-2 by amentoflavone, which has wide availability, low cost, no side effects, and long history of use. These results are solid evidence for future in vitro and in vivo experiments aiming to validate amentoflavone as an inhibitor of the Nsp1, 3, 5, 12, and 15 of SARS-CoV-2. Graphical Abstract Supplementary Information The online version contains supplementary material available at 10.1007/s00894-022-05391-6.

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Section: Resultsmentioning

confidence: 99%

In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate

et al. 2022

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“…Previous in silico studies and molecular analysis of different CoVs showed the potential antiviral effects of phytochemicals at different stages of viral biogenesis, including binding to ACE2, surface gangliosides, RdRp, viral spike protein, and viral protease in host cells and paved the way for more clinical and experimental studies [ 9 , 117 , 118 , 119 , 120 , 121 , 122 , 123 ]. Nevertheless, it should be considered that an acceptable antiviral activity in virtual screenings does not necessarily guarantee in vivo antiviral activity, and that is why an overview of flavonoids with antiviral properties in experimental studies is a further step toward the selection of natural antiviral agents.…”

Section: Discussionmentioning

confidence: 99%

Flavonoids as Promising Antiviral Agents against SARS-CoV-2 Infection: A Mechanistic Review

et al. 2021

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A newly diagnosed coronavirus in 2019 (COVID-19) has affected all human activities since its discovery. Flavonoids commonly found in the human diet have attracted a lot of attention due to their remarkable biological activities. This paper provides a comprehensive review of the benefits of flavonoids in COVID-19 disease. Previously-reported effects of flavonoids on five RNA viruses with similar clinical manifestations and/or pharmacological treatments, including influenza, human immunodeficiency virus (HIV), severe acute respiratory syndrome (SARS), Middle East respiratory syndrome (MERS), and Ebola, were considered. Flavonoids act via direct antiviral properties, where they inhibit different stages of the virus infective cycle and indirect effects when they modulate host responses to viral infection and subsequent complications. Flavonoids have shown antiviral activity via inhibition of viral protease, RNA polymerase, and mRNA, virus replication, and infectivity. The compounds were also effective for the regulation of interferons, pro-inflammatory cytokines, and sub-cellular inflammatory pathways such as nuclear factor-κB and Jun N-terminal kinases. Baicalin, quercetin and its derivatives, hesperidin, and catechins are the most studied flavonoids in this regard. In conclusion, dietary flavonoids are promising treatment options against COVID-19 infection; however, future investigations are recommended to assess the antiviral properties of these compounds on this disease.

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“…Na CLAE (Tabela 2 e Figura 1) foi caracterizada a apigenina, uma flavona presente em várias partes das plantas que possui propriedades anti-inflamatórias, antioxidantes e anticâncer (O'Prey, Brown, Fleming, & Harrison, 2003 Vuillemin et al, 2005;Yang, Landau, Huang, & Newmark, 2001), apresenta efeitos neuroprotetores e anti-inflamatórios para doenças neurodegenerativas como a doença de Alzheimer (Dourado et al, 2020). A amentoflavona, dímero da apigenina, é um biflavonóide com diversas atividades, tais como antileishmanial, antioxidante, antitumoral, cicatrizante, está sendo um alvo em potencial para o SARS-Cov-2e e combate ao déficit de memória em testes in vivo (Cao et al, 2021;Chen et al, 2021;Kim & Lee, 2021;Miroshnychenko & Shestopalova, 2021;Rizk et al, 2021;Varughese, Joseph Libin, Sindhu, Rosily, & Abi, 2021).…”

Section: Caracterização Da Fração Polar Do óLeounclassified

Composição química e avaliação das atividades antioxidante e anticolinesterásica do óleo dos frutos de Ouratea fieldingiana (Gargner) Engl.

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et al. 2021

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A planta medicinal Ouratea fieldinfiana conhecida popularmente como batiputá, é comumente encontrada na região litorânea do ceara, pertencente à família Ochnaceae e com característica arbórea ou arbustiva, de seu fruto pode ser extraído um óleo que é usado na culinária e na medicina tradicional como anti-inflamatório. Este trabalho objetivou caracterizar o óleo de batiputá e a fração polar deste óleo, como também quantificar os fenóis totais, avaliar sua capacidade antioxidante e anticolinesterasico. Do óleo artesanal de batiputá obtido por morador rural na cidade de Trairi-CE, foi separado por decantação com metanol e hexano a sua fração polar. Os principais ácidos graxos do óleo foram identificados por CG-EM no óleo de batiputá foram os ácidos palmítico (24,55%), linoleico (20,02%) e oleico (30,81%). A fração polar do óleo foi caracterizados em CLAE-DAD, sendo constituído pela flavona apigenina e seu dímero amentoflavona. A fração polar apresentou uma boa quantidade de fenóis totais, com 138,78 mg/EAG por grama da fração, além de uma ótima capacidade antioxidante com CI50 de 5,66 e 4,42 para inibir os radicas DPPH* e ABTS*+, respectivamente. A fração ainda possui uma capacidade quase três vezes maior de inibir a acetilcolinesterase, precisando de 12,58 µg/mL da fração, quanto o óleo precisa de 36,66 µg/mL para seu efeito inibitório. Esses resultados mostram que a fração polar do óleo de batiputá possui um forte potencial de ser um antioxidante comercial e seu efeito anticolinesterasico poderá nortear outros estudos para melhor entender seu efeito frente as doenças neurodegenerativas.

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Investigation of the inhibitory activity of some dietary bioactive flavonoids against SARS-CoV-2 using molecular dynamics simulations and MM-PBSA calculations

Cited by 16 publications

References 62 publications

In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate

In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate

Flavonoids as Promising Antiviral Agents against SARS-CoV-2 Infection: A Mechanistic Review

Composição química e avaliação das atividades antioxidante e anticolinesterásica do óleo dos frutos de Ouratea fieldingiana (Gargner) Engl.

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