Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19

Tejera, Eduardo; Pérez-Castillo, Yunierkis; Toscano, G.; Noboa, Ana Lucía; Ochoa‐Herrera, Valeria; Giampieri, Francesca; Álvarez-Suárez, José M.

doi:10.1016/j.foodchem.2021.130589

Cited by 20 publications

(12 citation statements)

References 39 publications

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“…The computational methodology used for target prediction consisted in the consensus of different models of target–compound interaction predictions previously applied in other investigations [ 66 , 67 ]. Briefly, all the possible target proteins of compound 9 in Homo sapiens were predicted using the following algorithms: MolTarPred [ 68 ], Swisstarget Prediction [ 69 ], Targetnet Scbdd [ 70 ], Targetnet Scbdd Ensemble [ 70 ], RF QSAR [ 71 ], and PPB2 [ 72 ].…”

Section: Methodsmentioning

confidence: 99%

Molecular Modeling and In Vitro Evaluation of Piplartine Analogs against Oral Squamous Cell Carcinoma

et al. 2023

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Cancer is a principal cause of death in the world, and providing a better quality of life and reducing mortality through effective pharmacological treatment remains a challenge. Among malignant tumor types, squamous cell carcinoma-esophageal cancer (EC) is usually located in the mouth, with approximately 90% located mainly on the tongue and floor of the mouth. Piplartine is an alkamide found in certain species of the genus Piper and presents many pharmacological properties including antitumor activity. In the present study, the cytotoxic potential of a collection of piplartine analogs against human oral SCC9 carcinoma cells was evaluated. The analogs were prepared via Fischer esterification reactions, alkyl and aryl halide esterification, and a coupling reaction with PyBOP using the natural compound 3,4,5-trimethoxybenzoic acid as a starting material. The products were structurally characterized using 1H and 13C nuclear magnetic resonance, infrared spectroscopy, and high-resolution mass spectrometry for the unpublished compounds. The compound 4-methoxy-benzyl 3,4,5-trimethoxybenzoate (9) presented an IC50 of 46.21 µM, high selectively (SI > 16), and caused apoptosis in SCC9 cancer cells. The molecular modeling study suggested a multi-target mechanism of action for the antitumor activity of compound 9 with CRM1 as the main target receptor.

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Section: Methodsmentioning

confidence: 99%

Molecular Modeling and In Vitro Evaluation of Piplartine Analogs against Oral Squamous Cell Carcinoma

et al. 2023

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“…The repurposing potential of 34 bioactive terpenes and their derivatives to Mpro and PLpro was also predicted by docking and MM/PBSA calculations . Other MM/PB(GB)SA-based drug repurposing works considering two or more targets include studies in the literature. − …”

Section: Methods and Approachesmentioning

confidence: 99%

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Gao¹,

Wang²,

Chen³

et al. 2022

Chem. Rev.

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Despite tremendous efforts in the past two years, our understanding of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune response, virulence, transmission, and evolution is still very limited. This limitation calls for further in-depth investigation. Computational studies have become an indispensable component in combating coronavirus disease 2019 (COVID-19) due to their low cost, their efficiency, and the fact that they are free from safety and ethical constraints. Additionally, the mechanism that governs the global evolution and transmission of SARS-CoV-2 cannot be revealed from individual experiments and was discovered by integrating genotyping of massive viral sequences, biophysical modeling of protein–protein interactions, deep mutational data, deep learning, and advanced mathematics. There exists a tsunami of literature on the molecular modeling, simulations, and predictions of SARS-CoV-2 and related developments of drugs, vaccines, antibodies, and diagnostics. To provide readers with a quick update about this literature, we present a comprehensive and systematic methodology-centered review. Aspects such as molecular biophysics, bioinformatics, cheminformatics, machine learning, and mathematics are discussed. This review will be beneficial to researchers who are looking for ways to contribute to SARS-CoV-2 studies and those who are interested in the status of the field.

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“…The horchata mixture exhibits anti-inflammatory, analgesic, diuretic, and antioxidant activity [ 11 , 12 , 13 , 14 ]. Our group identified that the hydroalcoholic extract (methanol-water, 80:20 v / v ) of the horchata mixture contains a wide range of phenolic compounds, the most prominent being the flavones, flavonols (e.g., quercetin glycosides and apigenin glycosides), and chlorogenic acids (such as caffeoylquinic and dicaffeoylquinic acids) [ 12 ]; compounds found in different medicinal plants and with known antimicrobial properties [ 1 , 2 , 15 ].…”

Section: Introductionmentioning

confidence: 99%

Cinnamomum sp. and Pelargonium odoratissimum as the Main Contributors to the Antibacterial Activity of the Medicinal Drink Horchata: A Study Based on the Antibacterial and Chemical Analysis of 21 Plants

et al. 2023

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Horchata, a herbal infusion drink from Ecuador containing a mixture of medicinal plants, has been reported to exhibit anti-inflammatory, analgesic, diuretic, and antioxidant activity. The antibacterial activity of each of the plants contained in the horchata mixture has not been fully evaluated. Thus, in this study, we analysed the antibacterial activity of 21 plants used in horchata, collected from the Ecuadorian Andes region, against bacterial strains of clinical importance. The methanolic extract of Cinnamomum sp. showed minimal inhibitory concentration (MIC) values of 250 µg/mL against Staphylococcus aureus ATCC25923 and Methicillin-resistant S. aureus (MRSA), while Pelargonium odoratissimum exhibited a MIC value of 500 µg/mL towards S. aureus ATCC25923. The high-performance liquid chromatography-diode array detector-tandem mass spectrometry (HPLC-DAD-MS/MS) analyses identified in Cinnamomum sp. epicatechin tannins, cinnamaldehyde, and prehelminthosporol molecules, whereas in P. odoratissimum, gallocatechin and epigallocatechin tannins, some flavonoids, and gallic acid and derivatives were identified. Finally, Cinnamomum sp. and P. odoratissimum showed partial inhibition of biofilm formation of S. aureus ATCC25923 and MRSA. Overall, our findings revealed which of the plants used in horchata are responsible for the antibacterial activity attributed to this herbal drink and exhibit the potential for Cinnamomum sp. and P. odoratissimum secondary metabolites to be explored as scaffolds in drug development.

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Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19

Cited by 20 publications

References 39 publications

Molecular Modeling and In Vitro Evaluation of Piplartine Analogs against Oral Squamous Cell Carcinoma

Molecular Modeling and In Vitro Evaluation of Piplartine Analogs against Oral Squamous Cell Carcinoma

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Cinnamomum sp. and Pelargonium odoratissimum as the Main Contributors to the Antibacterial Activity of the Medicinal Drink Horchata: A Study Based on the Antibacterial and Chemical Analysis of 21 Plants

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