Computer-aided analysis of phytochemicals as potential dengue virus inhibitors based on molecular docking, ADMET and DFT studies

Qaddir, Iqra; Rasool, Nouman; Hussain, Waqar; Mahmood, Sajid

doi:10.4103/0972-9062.217617

Cited by 63 publications

(11 citation statements)

References 6 publications

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“…Using in silico drug development approach against the dengue nonstructural protein 4B (NS4B), Qaddir et al docked 2750 phytochemicals from different medicinal plants to the DENV NS4B protein and identified nine phytochemicals possessing potential inhibitory effects against NS4B, including silibinin and other compounds from the plant S. marianum [18]. This result suggests that silibinin could potentially inhibit DENV viral replication.…”

Section: Antiviral Activity Of Silymarin and Its Derivatives In VImentioning

confidence: 99%

Antiviral Activities of Silymarin and Derivatives

et al. 2019

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Silymarin flavonolignans are well-known agents that typically possess antioxidative, anti-inflammatory, and hepatoprotective functions. Recent studies have also documented the antiviral activities of silymarin and its derivatives against several viruses, including the flaviviruses (hepatitis C virus and dengue virus), togaviruses (Chikungunya virus and Mayaro virus), influenza virus, human immunodeficiency virus, and hepatitis B virus. This review will describe some of the latest preclinical and clinical studies detailing the antiviral profiles of silymarin and its derivatives, and discuss their relevance for antiviral drug development.

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Section: Antiviral Activity Of Silymarin and Its Derivatives In VImentioning

confidence: 99%

Antiviral Activities of Silymarin and Derivatives

et al. 2019

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“…Recently, silymarin and baicalein were reported to be potent antiviral agents against EV-A71 12 . Previous in silico studies showed silymarin can able to inhibit DENV NS4B with a binding affinity of more than − 8 kcal/mol 20 . However, not much is known about the antiviral properties of silymarin, baicalein, and baicalin against all four dengue serotypes.…”

Section: Discussionmentioning

confidence: 99%

Antiviral activity of silymarin and baicalein against dengue virus

Low

OuYong

Hassandarvish

et al. 2021

Sci Rep

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Dengue is an arthropod-borne viral disease that has become endemic and a global threat in many countries with no effective antiviral drug available currently. This study showed that flavonoids: silymarin and baicalein could inhibit the dengue virus in vitro and were well tolerated in Vero cells with a half-maximum cytotoxic concentration (CC50) of 749.70 µg/mL and 271.03 µg/mL, respectively. Silymarin and baicalein exerted virucidal effects against DENV-3, with a selective index (SI) of 10.87 and 21.34, respectively. Baicalein showed a better inhibition of intracellular DENV-3 progeny with a SI of 7.82 compared to silymarin. Baicalein effectively blocked DENV-3 attachment (95.59%) to the Vero cells, while silymarin prevented the viral entry (72.46%) into the cells, thus reducing viral infectivity. Both flavonoids showed promising antiviral activity against all four dengue serotypes. The in silico molecular docking showed that silymarin could bind to the viral envelope (E) protein with a binding affinity of − 8.5 kcal/mol and form hydrogen bonds with the amino acids GLN120, TRP229, ASN89, and THR223 of the E protein. Overall, this study showed that silymarin and baicalein exhibited potential anti-DENV activity and could serve as promising antiviral agents for further development against dengue infection.

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“…Silymarin's antiviral effects have been studied in viruses such as HCV, influenza A virus, mayaro virus (MAYV), chikungunya virus (CHIKV), and human immunodeficiency virus (HIV). Silymarin has antiviral activity against all of the viruses mentioned, preventing virus entry into host cells, genomic content replication, and viral protein gene expression 27 . A review of the preventive capability of Silymarin is reviewed elsewhere 28…”

Section: Discussionmentioning

confidence: 99%

Silymarin Inhibits In Vitro SARS-CoV-2 Infection In Vero E6 Cells

Nnadi

Luka

Omale

et al. 2023

Preprint

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The study evaluated the in vitro ability of Silymarin to inhibit SARS-COV-2 infection on Vero Cells. We set out to evaluate the hypothesis that Silymarin has both preventive and curative against SARS-COV-2. To study this, we first evaluated the safety profile of Silymarin using the Drosophila melanogaster (Harwich strain) model. Silymarin tablet film coated 140 mg (Silybon-140) was used for the study. We evaluated the fly for acute toxicity, Locomotor performance, estimation of total thiol level, determination of Acetylcholinesterases (AchE) activity, Catalase activity, Glutathion-S-transferase(GST) activity and fecundity assay. To evaluate the in vitro activity of Silymarin against SARS-COV-2, SARS-COV-2 isolates from oropharyngeal swabs and confirmed using qRT-PCR were cultured in Vero E6 monolayer cells. Different concentrations of silymarin concentration were used to determine pre- or post-exposure activity. The result showed that daily exposure to silymarin dose between 50% to 2000% adult dose showed no adverse effect after 28 days. Treatment of Vero cells with silymarin at the concentration 250-500 ug/ml all revealed a pre-treatment effect to SARS-COV-2 in vitro and no inhibition effect was observed when the virus was first added before the addition of Silymarin. Silymarin had no adverse effect on D. melanogaster and can be used a preventive drug against SARS-COV-2.

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Computer-aided analysis of phytochemicals as potential dengue virus inhibitors based on molecular docking, ADMET and DFT studies

Cited by 63 publications

References 6 publications

Antiviral Activities of Silymarin and Derivatives

Antiviral Activities of Silymarin and Derivatives

Antiviral activity of silymarin and baicalein against dengue virus

Silymarin Inhibits In Vitro SARS-CoV-2 Infection In Vero E6 Cells

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