Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays DOI Creative Commons
Ahmed M. Metwaly,

Esmail M. El-Fakharany,

Aisha A. Alsfouk

et al.

PLoS ONE, Journal Year: 2024, Volume and Issue: 19(12), P. e0312866 - e0312866

Published: Dec. 3, 2024

To find an effective inhibitor for SARS-CoV-2, Quercetin’s chemical structure was compared to nine ligands associated with key SARS-CoV-2 proteins. It found that Quercetin closely resembles Remdesivir, the co-crystallized ligand of RNA-dependent RNA polymerase (RdRp). This similarity confirmed through flexible alignment experiments and molecular docking studies, which showed both Remdesivir bind similarly active site RdRp. Molecular dynamics (MD) simulations over a 200 ns trajectory, analyzing various factors like RMSD, RG, RMSF, SASA, hydrogen bonding were conducted. These gave detailed insights into binding interactions RdRp Remdesivir. Further analyses, including MM-GBSA, Protein-Ligand Interaction Fingerprints (ProLIF) Profile PLIP stability binding. Principal component analysis trajectories (PCAT) provided coordinated movements within systems studied. In vitro assays is highly in inhibiting RdRp, IC 50 122.1 ±5.46 nM, better than Remdesivir’s 21.62 ±2.81 μM. Moreover, greater efficacy against , 1.149 μg/ml 9.54 μg/ml. The selectivity index (SI) values highlighted safety margin (SI: 791) 6). conclusion, our comprehensive study suggests promising candidate further research as providing valuable developing anti-COVID-19 treatment.

Language: Английский

Dragon fruit: Exploring bioactive compounds and their promising role in functional food innovation and value-added products DOI

Smriti Kumari,

Diksha Thakur, S. K. Singh

et al.

Journal of Food Composition and Analysis, Journal Year: 2025, Volume and Issue: unknown, P. 107370 - 107370

Published: Feb. 1, 2025

Language: Английский

Citations

0
Unveiling Pharmacological Mechanisms of Bombyx mori (Abresham), a Traditional Arabic Unani Medicine for Ischemic Heart Disease: An Integrative Molecular Simulation Study DOI Creative Commons
Doni Dermawan, Nasser Alotaiq

Pharmaceutics, Journal Year: 2025, Volume and Issue: 17(3), P. 295 - 295

Published: Feb. 24, 2025

Background: Ischemic heart disease (IHD), a leading cause of cardiovascular morbidity and mortality, continues to challenge modern medicine. Bombyx mori (Abresham), traditional ingredient in Unani medicine, has shown promise health, but its molecular mechanisms remain poorly understood. Methods: To explore the therapeutic potential for IHD, an integrative simulation approach was applied. Network pharmacology employed identify most favorable target receptor disease. Molecular docking simulations evaluated binding affinities chemical protein-based compounds from selected receptor. dynamics (MD) confirmed stability these interactions under physiological conditions. Pharmacophore modeling identified key structural features critical bioactivity, while silico toxicity assessments safety profiles compounds. Results: Key bioactive mori, including Menaquinone-7, Quercetin, Behenic acid, showed strong with receptor, ACE2. The MD-based MM/PBSA calculations revealed free energy values Menaquinone-7 (−35.12 kcal/mol), Quercetin (−29.38 acid (−27.76 confirming their affinity. Protein-based compounds, such as Chorion class high-cysteine HCB protein 13 (−212.43 Bombyxin A-5 (−209.36 FMRFamide-related peptides (−198.93 also displayed promising affinities. In Conclusions: This study positions source agents IHD. Future work should focus on experimental validation computational findings through vitro vivo studies.

Language: Английский

Citations

0
An overview of the nutritional composition, bioactivities and applications of Chinese yam (Dioscoreas Oppositae) DOI
Great Iruoghene Edo, Susan Chinedu Nwachukwu, Patrick Othuke Akpoghelie

et al.

Deleted Journal, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

Citations

0
Antiviral Properties of Moringa oleifera Leaf Extracts against Respiratory Viruses DOI Creative Commons
Rosa Giugliano, Valeria Ferraro, Annalisa Chianese

et al.

Viruses, Journal Year: 2024, Volume and Issue: 16(8), P. 1199 - 1199

Published: July 25, 2024

Moringa oleifera (M. oleifera) is a plant widely used for its beneficial properties both in medical and non-medical fields. Because they produce bioactive metabolites, plants are major resource drug discovery. In this study, two different cultivars of leaves M. (Salento Barletta) were obtained by maceration or microwave-assisted extraction (MAE). We demonstrated that extracts MAE exhibited lower cytotoxic profile compared to those at concentrations ranged from 25 400 µg/mL, on Vero CCL-81 Vero/SLAM cells. examined their antiviral against viruses, i.e., the human coronavirus 229E (HCoV-229E) measles virus (MeV), which responsible respiratory infections. The able inhibit infection viruses strongly prevented attack entry into cells range 50 12 µg/mL. Particularly active was variety Salento registered 50% inhibitory concentration (IC50) 21 µg/mL HCoV-229E 6 MeV. identified presence several compounds through high performance liquid chromatography (HPLC); particular, chlorogenic neochlorogenic acids, quercetin 3-O-β-d-glucopyranoside (QGP), glucomoringin (GM) mainly observed. end, can be considered promising candidate combating viral infections with very strong action early stages life cycle, probably destructuring particles blocking virus–cell fusion.

Language: Английский

Citations

3
Alliaceae-Derived Supplementation Improves the Severity of COVID-19 Symptoms among Elderly Nursing Home Residents DOI Creative Commons

Alberto Vázquez-Blanquiño,

Lucía Pérez-Rodríguez, Ana Alberola-Romano

et al.

Foods, Journal Year: 2024, Volume and Issue: 13(17), P. 2718 - 2718

Published: Aug. 27, 2024

This study investigates the effect of daily consumption a concentrated garlic and onion extract on COVID-19 symptoms among elderly nursing home residents. Volunteers consumed capsule powder rich in organosulfur compounds over 36 weeks during lunch. The incidence severity between treatment control groups were compared, along with monitoring safety consumption, other diseases, medicine usage. group showed significant reduction both number compared to group, no adverse effects observed. No symptom duration was detected. provides preliminary evidence that may aid older adults. These findings suggest potential public health benefits, emphasizing need for further research explore immunomodulatory properties these natural compounds.

Language: Английский

Citations

0
Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays DOI Creative Commons
Ahmed M. Metwaly,

Esmail M. El-Fakharany,

Aisha A. Alsfouk

et al.

PLoS ONE, Journal Year: 2024, Volume and Issue: 19(12), P. e0312866 - e0312866

Published: Dec. 3, 2024

To find an effective inhibitor for SARS-CoV-2, Quercetin’s chemical structure was compared to nine ligands associated with key SARS-CoV-2 proteins. It found that Quercetin closely resembles Remdesivir, the co-crystallized ligand of RNA-dependent RNA polymerase (RdRp). This similarity confirmed through flexible alignment experiments and molecular docking studies, which showed both Remdesivir bind similarly active site RdRp. Molecular dynamics (MD) simulations over a 200 ns trajectory, analyzing various factors like RMSD, RG, RMSF, SASA, hydrogen bonding were conducted. These gave detailed insights into binding interactions RdRp Remdesivir. Further analyses, including MM-GBSA, Protein-Ligand Interaction Fingerprints (ProLIF) Profile PLIP stability binding. Principal component analysis trajectories (PCAT) provided coordinated movements within systems studied. In vitro assays is highly in inhibiting RdRp, IC 50 122.1 ±5.46 nM, better than Remdesivir’s 21.62 ±2.81 μM. Moreover, greater efficacy against , 1.149 μg/ml 9.54 μg/ml. The selectivity index (SI) values highlighted safety margin (SI: 791) 6). conclusion, our comprehensive study suggests promising candidate further research as providing valuable developing anti-COVID-19 treatment.

Language: Английский

Citations

0