Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation

Egyptian Journal of Petroleum, Journal Year: 2021, Volume and Issue: 30(1), P. 33 - 43

Published: Jan. 22, 2021

The viral respiratory disease, severe acute syndrome (SARS), has turned into a global health concern. Till now, there is no drug or vaccine yet been specifically approved for SARS-CoV-2. One of the urgent solutions against recent COVID-19 disease use dietary molecules, which can be found abundantly in functional food. In current study, we have conducted molecular docking approach eighteen molecules belong to subclass anthocyanins, as potential inhibitors main protease and spike glycoprotein Both selected targets, playing vital role attachment replication virus. results indicated that cyanidin-3-arabinoside exhibited lowest binding energy located onto pocket through sufficient number hydrogen bonds with However, pelargonidin-3-glucoside pelargonidin 3-rhamnoside display significant All compounds mentioned above shown high drug-likeness fulfils Lipinski's rule five, well confer favorable toxicity parameters, addition ADME values. Considering obtained results, regular consumption berry fruits, are rich anthocyanin compounds, should supportive inhibit infectious by reducing propagation pathogenicity SARS-CoV–2.

Language: Английский

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Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study

International Journal of Pathogen Research, Journal Year: 2021, Volume and Issue: unknown, P. 1 - 16

Published: March 1, 2021

Aim: The present study aims at identifying potential inhibitors from a set of ten compounds Ocimum basilicum against the SARS-CoV-2 main protease, chymotrypsin-like protease (3CLpro). Materials and Methods: Computational studies by molecular docking (Autodock tool) were used to obtain scoring function phytochemicals in interaction with protease. pharmacokinetic behavior high-docking score was addressed using SwissADME pkCSM webservers. Results: Three ligands identified as hit mainly oleanolic acid (-8.55 kcal/mol), ursolic (-8.21 kcal/mol) apigenin (-7.52 kcal/mol). Their profile revealed that they have good therapeutic druggability safe. biological activities three especially their anti-inflammatory properties relation excessive production proinflammatory cytokines most severe form COVID-19 also highlighted. Conclusion: outbreak is serious public health threat requires immediate action. In order combat this pandemic, several strategies are identification virus one widely strategies. Here, plant (leaves) pinpointed. Further in-vitro in-vivo needed will clarify role for management disease.

Language: Английский

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Targeting autophagy with natural products to prevent SARS-CoV-2 infection

Journal of Traditional and Complementary Medicine, Journal Year: 2021, Volume and Issue: 12(1), P. 55 - 68

Published: Oct. 16, 2021

Autophagy is a catabolic process that maintains internal homeostasis and energy balance through the lysosomal degradation of redundant or damaged cellular components. During virus infection, autophagy triggered both in parenchymal immune cells with different finalistic objectives: cells, goal to destroy virion particle while macrophages dendritic expose virion-derived fragments for priming lymphocytes initiate response. However, some viruses have developed strategy subvert machinery escape destructive destiny instead exploit it assembly exocytosis. Coronaviruses (like SARS-CoV-2) possess such ability. The requires set proteins constitute core controlled by several signaling pathways. Here, we report on natural products capable interfering SARS-CoV-2 infection replication their action autophagy. present study provides support use as adjuvant therapeutics management COVID-19 pandemic prevent replication, so mitigating progression disease.

Language: Английский

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In silico studies on the interaction of four cytotoxic compounds with angiogenesis target protein HIF-1α and human androgen receptor and their ADMET properties

Bulletin of the National Research Centre/Bulletin of the National Research Center, Journal Year: 2022, Volume and Issue: 46(1)

Published: April 13, 2022

Abstract Background Cancer is a significant public health problem worldwide and constitutes the second leading cause of death after cardiovascular disease. This study was thus designed to identify new natural compounds from Malagasy medicinal plants traditionally used treat cancer. Methods In silico analyses by molecular docking model ligand–protein interactions, SwissADME ADMET webservers establish pharmacokinetic profile four investigated in interaction with angiogenesis target protein HIF-1α/breast cancer (PDB ID: 3KCX) human androgen receptor/prostate 1E3G) were performed. Results The results show that HIF-1α receptor has best binding energy when it interacts compound 1 (1′,4-dihydroxy-2,3′-dimethyl-1,2′-binapthyl-5,5′,8,8′-tetraone: − 8.49 kcal/mol) followed 3 [(E)-5,6-dimethyl-2-(2-methyl-3-(prop-1-enyl)phenyl)-2H-chromene: -8.43 kcal/mol], 2 (6′-ethoxy-1′3′-dihydroxy-4,6-dimethyl-1,2′-binaphthyl-2,5′,8,8′-tetraone: 7.80 4 (methyl 10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate: 7.63 kcal/mol). 1E3G displayed poor affinity all tested value above 11.99 kcal/mol (co-crystal). Based on H-bonding interaction, ligands good pharmacophore profiles both targets 3KCX 1E3G. Ligand does not interact selected receptors via hydrogen bonds. these phyto-compounds revealed they are orally active safe. They isolated their chemical structures elucidated previously our team using chromatographic spectroscopic techniques (LC/MS/NMR). Conclusions can be considered as hits since addition thermodynamic stability receptors; presented could useful an alternative therapy breast prostate offers strong potential developing new, cost-effective, safe plant-based drugs against

Language: Английский

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LC-MS Based Phytochemical Profiling towards the Identification of Antioxidant Markers in Some Endemic Aloe Species from Mascarene Islands

Antioxidants, Journal Year: 2022, Volume and Issue: 12(1), P. 50 - 50

Published: Dec. 26, 2022

Aloe plant species have been used for centuries in traditional medicine and are reported to be an important source of natural products. However, despite the large number within genus, only a few investigated chemotaxonomically. A Molecular Network approach was highlight different chemical classes characterizing leaves five species: macra, vera, tormentorii, ferox, purpurea. A. purpurea endemic from Mascarene Islands comprising Reunion, Mauritius, Rodrigues. UHPLC-MS/MS analysis followed by dereplication process allowed characterization 93 metabolites. The newly developed MolNotator algorithm usedfor molecular networking better exploration metabolome chemodiversity. appeared rich polyphenols (anthracene derivatives, flavonoids, phenolic acids). Therefore, total content antioxidant activity were evaluated, DPPH-On-Line-HPLC assay determine metabolites responsible radical scavenging activity. use computational tools description comparative phytochemical profiling species, which showed differences their metabolite composition, both qualitative quantitative. Moreover, network combined with On-Line-HPLC identification 9 Two them, aloeresin coumaroylaloesin, could principal From 374 calculated MolNator, characterized. can new structures that need discovered.

Language: Английский

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