&lt;i&gt;In vitro&lt;/i&gt; anti-radical activities of extracts of &lt;i&gt;Solanum nigrum&lt;/i&gt; (L.) from South Africa

Gbadamosi, Idayat Titilayo; Afolayan, A. J.

doi:10.4314/jab.v98i1.1

Cited by 11 publications

(5 citation statements)

References 22 publications

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“…Herbal extracts and spices are natural immune boosters and/or anti-infective agents currently utilized in many parts of the world [ 8 ]. In traditional folk medicine, spices, botanical detoxifiers [ 9 ], antioxidants [ 10 ] and plant haematinics [ 11 ] are used as antiviral mediators to prevent/minimize disease. Low toxicity makes such metabolites well suited as drug leads for viral diseases such as COVID-19.…”

Section: Introductionmentioning

confidence: 99%

In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors

Ibrahim

Abdelrahman

Hussien

et al. 2020

Computers in Biology and Medicine

109

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Coronavirus Disease 2019 (COVID-19) is an infectious illness caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), originally identified in Wuhan, China (December 2019) and has since expanded into a pandemic. Here, we investigate metabolites present in several common spices as possible inhibitors of COVID-19. Specifically, 32 compounds isolated from 14 cooking seasonings were examined as inhibitors for SARS-CoV-2 main protease (M pro ), which is required for viral multiplication. Using a drug discovery approach to identify possible antiviral leads, in silico molecular docking studies were performed. Docking calculations revealed a high potency of salvianolic acid A and curcumin as M pro inhibitors with binding energies of −9.7 and −9.2 kcal/mol, respectively. Binding mode analysis demonstrated the ability of salvianolic acid A and curcumin to form nine and six hydrogen bonds, respectively with amino acids proximal to M pro 's active site. Stabilities and binding affinities of the two identified natural spices were calculated over 40 ns molecular dynamics simulations and compared to an antiviral protease inhibitor (lopinavir). Molecular mechanics-generalized Born surface area energy calculations revealed greater salvianolic acid A affinity for the enzyme over curcumin and lopinavir with energies of −44.8, −34.2 and −34.8 kcal/mol, respectively. Using a STRING database, protein-protein interactions were identified for salvianolic acid A included the biochemical signaling genes ACE, MAPK14 and ESR1; and for curcumin, EGFR and TNF. This study establishes salvianolic acid A as an in silico natural product inhibitor against the SARS-CoV-2 main protease and provides a promising inhibitor lead for in vitro enzyme testing.

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Section: Introductionmentioning

confidence: 99%

In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors

Ibrahim

Abdelrahman

Hussien

et al. 2020

Computers in Biology and Medicine

109

View full text Add to dashboard Cite

show abstract

“…Herbal extracts and spices are natural immune boosters and/or anti-infective agents currently used in many parts of the world ( Gbadamosi, 2020 ). In traditional folk medicine, spices, botanical detoxifiers, antioxidants ( Gbadamosi & Afolayan, 2016 ) and plant hematinics ( Gbadamosi, 2012 ) are used as antiviral mediators to prevent or minimize the impact of various diseases. A lack of targeted treatments has encouraged the exploration of novel drug lead compounds in which computational approaches offer a comparatively fast and cost-effective approach.…”

Section: Discussionmentioning

confidence: 99%

Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches

Kandagalla

Rimac

Gurushankar

et al. 2022

PeerJ

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Exploring potent herbal medicine candidates is a promising strategy for combating a pandemic in the present global health crisis. In Ayurveda (a traditional medicine system in India), Withania somnifera (WS) is one of the most important herbs and it has been used for millennia as Rasayana (a type of juice) for its wide-ranging health benefits. WS phytocompounds display a broad spectrum of biological activities (such as antioxidant, anticancer and antimicrobial) modulate detoxifying enzymes, and enhance immunity. Inspired by the numerous biological actions of WS phytocompounds, the present investigation explored the potential of the WS phytocompounds against the SARS-CoV-2 main protease (3CLpro). We selected 11 specific withanolide compounds, such as withaphysalin, withasomniferol, and withafastuosin, through manual literature curation against 3CLpro. A molecular similarity analysis showed their similarity with compounds that have an established inhibitory activity against the SARS-CoV-2. In silico molecular docking and molecular dynamics simulations elucidated withasomniferol C (WS11) as a potential candidate against SARS-CoV-2 3CLpro. Additionally, the present work also presents a new method of validating docking poses using the AlteQ method.

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“…Earlier reports highlighted that S. nigrum extracts exhibited biological activity against Gram-negative and Gram-positive bacteria as well as fungi (e.g., [37,[45][46][47][48][49]). The antimicrobial activity of S. nigrum extracts was tested in the concentration range from 25 µg/mL to 200 mg/mL and was found to depend on the qualitative and quantitative composition of the test extracts [7,37,[45][46][47][48][49]. In our research, the antimicrobial activity of the extracts of S. nigrum from aerial parts and roots was tested by the disc diffusion method and serial dilution method to determine MIC/MCB.…”

Section: Discussionmentioning

confidence: 99%

Evaluation of Antimicrobial and Chemopreventive Properties and Phytochemical Analysis of Solanum nigrum L. Aerial Parts and Root Extracts

et al. 2022

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This study evaluated in vitro antibacterial, antifungal, anticancer and antioxidant activities of methanolic leaf and root extracts from Solanum nigrum L. and determined its chemical composition. The chemical profile of S. nigrum L. extract was tested using liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). Disc diffusion and microdilution assays were used for the antibacterial activities. Antifungal activity was measured using the poisoned food technique. In vitro activity on the cell culture model was assessed by MTT assay, viability measurement and by determination of cellular ROS by DCFDA assay. The minimal inhibitory concentrations for extracts from aerial parts ranged from 125 to 500 μg/mL for gram-positive cocci and Pectobacterium strains. The growth inhibition coefficient ranged from 17–56%, depending on the dosage. The antifungal effect of S. nigrum extracts on the tested filamentous fungi depended on the dose. An inhibitory effect of 50–56% on fungi was observed against Alternaria alternata and Chaetomium globosum. The study showed a reduction in cellular vitality of THP1, A549, MCF7 and HeLa cancer lines using both extracts. In addition, there was a decrease in the number of viable cells in cultures incubated with the extract of aerial parts and a reduction in oxygen radicals in the cells. The obtained results indicate the possibility of using S. nigrum extracts from the aerial part as antimicrobial factors. Both extracts show chemopreventive properties by inhibiting the growth of cancer cells and reducing the level of free radicals. Both extracts show chemopreventive properties by inhibiting cancer cell growth and lowering free radical levels. The broad biological activity of the studied extracts can be used in agriculture, veterinary usages and medicine.

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<i>In vitro</i> anti-radical activities of extracts of <i>Solanum nigrum</i> (L.) from South Africa

Cited by 11 publications

References 22 publications

In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors

In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors

Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches

Evaluation of Antimicrobial and Chemopreventive Properties and Phytochemical Analysis of Solanum nigrum L. Aerial Parts and Root Extracts

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