Anti-COVID-19 Potential of Ellagic Acid and Polyphenols of Punica granatum L.

Molecules, Journal Year: 2023, Volume and Issue: 28(9), P. 3772 - 3772

Published: April 27, 2023

Pomegranate (Punica granatum L.) is a rich source of polyphenols, including ellagitannins and ellagic acid. The plant used in traditional medicine, its purified components can provide anti-inflammatory antioxidant activity support host defenses during viral infection recovery from disease. Current data show that pomegranate polyphenol extract ellagitannin metabolites exert their beneficial effects by controlling immune cell infiltration, regulating the cytokine secretion reactive oxygen nitrogen species production, modulating NFκB pathway. In vitro, extracts interact with inhibit infectivity range viruses, SARS-CoV-2. silico docking studies bind to several SARS-CoV-2 human proteins, number proteases. This warrants further exploration polyphenol–viral polyphenol–host interactions vitro vivo studies. extracts, acid are promising agents target virus restrict inflammatory response infections, as well supplement depleted levels stage COVID-19.

Language: Английский

---

Biotechnological approaches in the production of plant secondary metabolites for treating human viral diseases: Prospects and challenges

Biocatalysis and Agricultural Biotechnology, Journal Year: 2024, Volume and Issue: 59, P. 103249 - 103249

Published: May 22, 2024

Language: Английский

---

Terpenes and cannabidiol against human corona and influenza viruses–Anti-inflammatory and antiviral in vitro evaluation

Biotechnology Reports, Journal Year: 2024, Volume and Issue: 41, P. e00829 - e00829

Published: Jan. 21, 2024

The activity of the terpenes and Cannabidiol (CBD) against human coronavirus (HCoV) strain OC43 influenza A (H1N1) was evaluated in lung fibroblasts (MRC-5 cells). Also, we examined whether these ingredients inhibit pro-inflammatory cytokines peripheral blood mononuclear cells (PBMC). tested preparations exhibited both anti-inflammatory antiviral effects. combination effective HCoV-OC43 virus. addition CBD improved some, but not all cases. This variation may suggest an mechanism. In addition, there a strong correlation between quantitative results from cell-viability assay cytopathic effect after 72 h, as observed under microscope. properties were demonstrated using cytokine-inhibition assay, which revealed significant cytokine inhibition enhanced by CBD.

Language: Английский

---

Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses

PLoS ONE, Journal Year: 2024, Volume and Issue: 19(8), P. e0307615 - e0307615

Published: Aug. 5, 2024

Viral diseases pose a serious global health threat due to their rapid transmission and widespread impact. The RNA-dependent RNA polymerase (RdRp) participates in the synthesis, transcription, replication of viral host. current study investigates antiviral potential secondary metabolites particularly those derived from bacteria, fungi, plants develop novel medicines. Using virtual screening approach that combines molecular docking dynamics (MD) simulations, we aimed discover compounds with strong interactions RdRp five different retroviruses. top were selected for each based on scores, binding patterns, interactions, drug-likeness properties. uncovered several activity against RdRp. For instance, cytochalasin Z8 had lowest score -8.9 (kcal/mol) SARS-CoV-2, aspulvinone D (-9.2 kcal/mol) HIV-1, talaromyolide (-9.9 hepatitis C, Ebola also maintained -9.2 kcal/mol enzyme dengue virus. These showed remarkable comparable standard drug (remdesivir -7.4 approved target possess no significant toxicity. simulation confirmed best ligands firmly bound respective proteins time 200 ns. identified lead distinctive pharmacological characteristics, making them candidates repurposing as drugs SARS-CoV-2. Further experimental evaluation investigation are recommended ascertain efficacy potential.

Language: Английский

---

Unraveling the impact of polar solvation on the molecular geometry, spectroscopy (FT-IR, UV, NMR), reactivity (ELF, NBO, HOMO-LUMO) and antiviral inhibitory potential of Cissampeline by molecular docking approach

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100346 - 100346

Published: Oct. 17, 2023

Cissampeline, a highly promising natural substance derived from medicinal plants of the Cissampelos genus, has recently garnered significant interest due to its potent antiviral properties against broad spectrum viral infections. In this comprehensive study, we employed gd3bj-B3LYP/def2svp level theory investigate impact polar solvation on molecular structure, dynamical stability, spectroscopy, nature bonding, and inhibitory potential Cissampeline. Our results demonstrated excellent agreement between theoretically characterized structure experimentally determined one. Interestingly, observed that in absence solvent environment, gas phase exhibited shorter bond angles compared when different solvents were utilized, indicating reduced interactions. Regarding dynamics, found total energy optimized solvents, followed order DMSO > MeOH Water Gas, with corresponding final energies 1736.599 867.932 837.760 413.989 kcal/mol, respectively. Furthermore, NBO analysis revealed strength electron delocalization, perturbation being H2O Gas phase, measured at 626.07 241.40 238.65 72.93 Particularly noteworthy was σ-σ* transition displaying highest kcal/mol. FMO provided insights into levels studied species, values 4.5432 eV for 4.5250 MeOH, 4.5247 H2O, 4.5242 DMSO, interaction Cissampeline amino acid residues, ligand binding affinity 3MX2 -7.7 by CMPL + 3T5N -7.3 3MX5 -6.0 comparison, standard drug RIBAV only displayed successful 3MX2, showing least -5.8 This study showed highlights remarkable as an effective agent sheds light importance considering effects investigations.

Language: Английский

---

Evaluation of antiviral potential of Cinchona officinalis derived compounds against COVID-19 and Human hepatitis B: An in silico Molecular Docking and Molecular Dynamics Simulation study

Pharmacological Research - Natural Products, Journal Year: 2025, Volume and Issue: unknown, P. 100229 - 100229

Published: April 1, 2025

Language: Английский

---

Olive Leaf Extract Downregulates the Protein Expression of Key SARS‐CoV‐2 Entry Enzyme ACE‐2, TMPRSS2, and Furin

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(8)

Published: June 5, 2024

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) poses ongoing global health challenges due to its propensity for mutations, which can undermine vaccine efficacy. With no definitive treatment available, urgent research into affordable and biocompatible therapeutic agents is extremely urgent. Angiotensin converting enzyme-2 (ACE-2), transmembrane protease serine subtype (TMPRSS2), Furin enzymes, allow the virus enter cells, are particularly important as potential drug targets among scientists. Olive leaf extract (OLE) has garnered attention against Coronavirus Disease-9 (COVID-19), yet mechanism remains understudied. In this study, we aimed investigate effects of OLE on ACE-2, TMPRSS2, protein expressions by cell culture study. Total phenol, flavonoid content, antioxidant capacity were measured photometric methods, oleuropein levels liquid LC-HR-MS. Cell viability was analyzed ATP using a luminometric method. Western Blotting expression significantly lower in dose dependent manner highest inhibition seen at 100 μg/ml OLE. The results showed that may be promising candidate COVID-19 disease. However, further studies need conducted cells co-infected with virus.

Language: Английский

---

Molecular modeling of lupeol for antiviral activity and cellular effects

Journal of Applied Pharmaceutical Science, Journal Year: 2023, Volume and Issue: unknown

Published: Jan. 1, 2023

Assessment of the cytotoxic effect and in vitro evaluation anti-enteroviral activities plants rich flavonoidsNabil Ben Salem Abid, Zyed Rouis, Mohamed Ali Lassoued, Souad Sfar, Mahjoub Aouni

Language: Английский

---

Combined in vitro/in silico approaches, molecular dynamics simulations and safety assessment of the multifunctional properties of thymol and carvacrol: A comparative insight

Chemistry & Biodiversity, Journal Year: 2023, Volume and Issue: 21(2)

Published: Dec. 20, 2023

Bioactive compounds derived from medicinal plants have acquired immense attentiveness in drug discovery and development. The present study investigated vitro predicted silico the antibacterial, antifungal, antiviral properties of thymol carvacrol, assessed their safety. performed microbiological assays against Pseudomonas aeruginosa, Escherichia coli, Salmonella enterica Typhimurium revealed that minimal inhibitory concentration values ranged (0.078 to 0.312 mg/mL) fungicidal Candida albicans was 0.625 mg/mL. Molecular docking simulations, stipulated these could inhibit bacterial replication transcription functions by targeting DNA RNA polymerases receptors with scores varying between (-5.1 -6.9 kcal/mol). Studied hydroxylated monoterpenes hinder C. growth impeding lanosterol 14α-demethylase enzyme showed a (ΔG=-6.2 -6.3 Computational studies carvacrol target SARS-Cov-2 spike protein Omicron variant RBD domain. dynamics simulations disclosed stable dynamic behavior over 100 ns as compared remdesivir. Chemo-computational toxicity prediction using Protox II webserver indicated be safely effectively used candidates tackle bacterial, fungal, viral infections chemical medication.

Language: Английский

---

Fabrication and characteristics of new quaternized chitosan nanocapsules loaded with thymol or thyme essential oil as effective SARS-CoV-2 inhibitors

RSC Advances, Journal Year: 2024, Volume and Issue: 14(40), P. 29330 - 29343

Published: Jan. 1, 2024

This research explores the potential of encapsulating thyme essential oil (TEO) and thymol (TH) into quaternized chitosan nanocapsules to combat SARS-CoV-2.

Language: Английский

---