Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease DOI Creative Commons

Tunga Kuhana A.,

Jason T. Kilembe, Aristote Matondo

et al.

Research Square (Research Square), Journal Year: 2020, Volume and Issue: unknown

Published: Oct. 20, 2020

Abstract 2020 has been highly affected by the COVID-19 outbreak. The urgent needs for a potent and effective drug treatment of this malignance put pressure on researchers scientists worldwide to develop potential or vaccine resist SARS-CoV-2. We report in paper assessment efficiency thirty alkaloid compounds derived from African medicinal plants against SARS-CoV-2 main protease through molecular docking bioinformatics approaches. results reveal four inhibitors (ligands 18 , 21 23 24 ) with highest binding energies up 12.26 kcal/mol good profile ADMET, as well fully obey Lipinski’s rule five.

Language: Английский

Essential oils as natural antioxidants for the control of food preservation DOI Creative Commons
Tétédé Rodrigue Christian Konfo,

Fowe Michelle Carole Djouhou,

Yaya Alain Koudoro

et al.

Food Chemistry Advances, Journal Year: 2023, Volume and Issue: 2, P. 100312 - 100312

Published: May 11, 2023

Despite advancements in food preservation ways, the nature of preservatives remains one real problems that must be taken into account for consumer health. To cope with contamination and oxidation foodstuffs, chemistry development has favored appearance application new chemical substances such as benzoates, sulphites, calcium chloride, acid citric etc. used synthetic preservatives. Subsequently, several these have been banned some countries because their long-term adverse toxicological effects. The current trend consumers seeking healthier diets is forcing them to use natural products antimicrobial antioxidant activities essential oils. These aromatic plant extracts, whose power widely proven literature, also contain very interesting biological activities, less polluting environment, minor effects on health consumers. In this review, we highlighted potential oils quality improvement preservation.

Language: Английский

Citations

48

Agathis robusta Bark Essential Oil Effectiveness against COVID-19: Chemical Composition, In Silico and In Vitro Approaches DOI Creative Commons
Maged E. Mohamed,

Nora Tawfeek,

Samar S. Elbaramawi

et al.

Plants, Journal Year: 2022, Volume and Issue: 11(5), P. 663 - 663

Published: Feb. 28, 2022

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2), the causative agent of Disease 2019 (COVID-19), has seriously threatened global health. Alongside approved vaccines, discovery prospective anti-COVID-19 drugs been progressively targeted. Essential oils (EOs) provide a rich source compounds with valuable antiviral activities that may contribute as effective agents against COVID-19. In this study, EO

Language: Английский

Citations

22

Antiviral Biodegradable Food Packaging and Edible Coating Materials in the COVID-19 Era: A Mini-Review DOI Open Access
Ruchir Priyadarshi, Shiv Dutt Purohit, Swarup Roy

et al.

Coatings, Journal Year: 2022, Volume and Issue: 12(5), P. 577 - 577

Published: April 24, 2022

With the onset of COVID-19 pandemic in late 2019, and catastrophe faced by world 2020, food industry was one most affected industries. On hand, pandemic-induced fear lockdown several countries increased online delivery products, resulting a drastic increase single-use plastic packaging waste. other reports revealed spread viral infection through products packaging. This significantly consumer behavior, which directly influenced market dynamics industry. Still, complete recovery from this situation seems while away, there is need to focus on potential solution that can address both these issues. Several biomaterials possess antiviral activities, addition being natural biodegradable, are studied for applications. However, research community has been ignorant aspect, as mainly antibacterial antifungal activities enhancement shelf life. review aims cover different perspectives materials using established technology. It focuses basic principles activity its mechanisms. Furthermore, nanomaterials, biopolymers, oils extracts, polyphenolic compounds, etc., discussed.

Language: Английский

Citations

21

Production and characterization of polyhydroxybutyrate bioplastic precursor from Parageobacillus toebii using low-cost substrates and its potential antiviral activity DOI
Seham F. Hasan, Mostafa M. Abo Elsoud, Nagwa M. Sidkey

et al.

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 262, P. 129915 - 129915

Published: Feb. 5, 2024

Language: Английский

Citations

4

Antiviral, Antibacterial, Antifungal, and Anticancer Activity of Plant Materials Derived from Cymbopogon citratus (DC.) Stapf Species DOI Creative Commons
Anna Kiełtyka‐Dadasiewicz, Javier Esteban, Agata Jabłońska‐Trypuć

et al.

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(6), P. 705 - 705

Published: May 29, 2024

The importance of natural plant materials in modern medicine is considerable, and raw with antiviral, antibacterial, antifungal, anticancer properties are still sought because microbe resistance difficulties therapy. This review focuses on the lemongrass Cymbopogon citratus (DC.) Stapf. oil applications. Multiple applications this were described different latitudes cultures, including cases digestive disorders anti-inflammatory, antipyretic, diaphoretic, stimulating, antispasmodic conditions. Data from literature composition essential extracts C. analyzed, results research antiviral effects quoted. Essential inhibits growth fungi (Aspergillus niger, A. fumigatus, Candida spp.) has an antibacterial effect (Staphylococcus aureus, Bacillus subtilis, Pseudomonas aeruginosa). It also shows activity deters insects. Lemongrass contains active substances potential effects. apoptosis-stimulating properties, mainly through apigenin, which main flavonoid plant. substance helps inhibit cell proliferation by stopping cycle directing cancer cells toward apoptosis.

Language: Английский

Citations

4

In Vitro Evaluation of a Herbal Oil Combination: a Potential Phytopharmaceutical Targeting TMPRSS2, Furin, and ACE2 in SARS‐COV‐2 Infection DOI
Vildan Betül Yenigun, Ebru Kanımdan, Abdürrahim Koçyiğit

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(16)

Published: April 1, 2025

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS‐CoV2) utilizes the Angiotensin‐Converting Enzyme‐2 (ACE2) receptor, Furin, and Transmembrane Protease Serine Subtype (TMPRSS2) for cell entry replication. While vaccines therapeutic drugs have shown efficacy, limitations like reduced long‐term effectiveness side effects necessitate safer alternatives. Phytopharmaceuticals promise in enhancing immunity inhibiting key viral pathways. This study evaluated vitro antiviral efficacy of a herbal oil combination, formulation developed during pandemic, by analyzing its impact on TMPRSS2, ACE2 expression colon adenocarcinoma cells (HT‐29). The non‐toxic dose combination was assessed measuring ATP levels using luminometric viability method. ACE2, Furin were analyzed Western blotting ELISA techniques. test determined that doses up to 0.75 µg mL −1 non‐toxic, while higher had cytotoxic effects. At end incubation at dose, significant decreases observed protein levels. These findings suggest this highlighting potential as candidate, could be promising COVID‐19.

Language: Английский

Citations

0

Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study DOI Open Access
Aristote Matondo, Jason T. Kilembe,

Etienne M. Ngoyi

et al.

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

Citations

24

An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach DOI Creative Commons
Luiz Torres Neto, Maria Lúcia Guerra Monteiro, Diego Galvan

et al.

Pharmaceuticals, Journal Year: 2021, Volume and Issue: 14(11), P. 1138 - 1138

Published: Nov. 10, 2021

Essential oils (EOs) and their compounds have attracted particular attention for reported beneficial properties, especially antiviral potential. However, data regarding anti-SARS-CoV-2 potential are scarce in the literature. Thus, this study aimed to identify most promising EO against SARS-CoV-2 based on physicochemical, pharmacokinetic, toxicity properties. A systematic literature search retrieved 1669 articles; 40 met eligibility criteria, 35 were eligible analysis. These studies resulted 465 evaluated 11 human and/or target proteins. Ninety-four seven reference drugs clustered by highest predicted binding affinity. Furthermore, 41 showed suitable drug-likeness bioactivity score indices (≥0.67). Among these compounds, 15 considered with ADME/T index ranging from 0.86 0.81. Some plant species identified as sources activity, such Melissa officinalis Arcang, Zataria multiflora Boiss, Eugenia brasiliensis Cambess, Zingiber zerumbet Triboun & K.Larsen, Cedrus libani A.Rich, Vetiveria zizanoides Nash. Our work can help fill gap guide further vitro vivo studies, intending optimize finding of effective EOs COVID-19.

Language: Английский

Citations

22

Essential oils block cellular entry of SARS-CoV-2 delta variant DOI Creative Commons
Luiz Torres Neto, Maria Lúcia Guerra Monteiro, José A. Fernández-Romero

et al.

Scientific Reports, Journal Year: 2022, Volume and Issue: 12(1)

Published: Nov. 30, 2022

Abstract Aiming to fill a gap in the literature, we aimed identify most promising EOs blocking vitro cellular entry of SARS-CoV-2 delta variant without conferring human cytotoxicity and provide insights into influence their composition on these activities. Twelve were characterized by gas chromatography coupled mass spectrometry. The antiviral activities determined using cell-based pseudoviral with pseudovirus XTT assay HeLa cells expressing angiotensin-converting enzyme 2 (HeLa ACE-2), respectively. Syzygium aromaticum , Cymbopogon citratus Citrus limon Pelargonium graveolens Origanum vulgare “ Illicium verum ”, Matricaria recutita showed EC 50 lowered or close 1 µg/mL but also lowest CC (0.20–1.70 µg/mL), except I. ” (30.00 µg/mL). Among these, C. P. S. proved be alternatives for inhibition (therapeutic index above 4), which possibly was related compounds (E)-anetole, limonene beta-pinene, citronellol, eugenol,

Language: Английский

Citations

14

In-Depth Study of Thymus vulgaris Essential Oil: Towards Understanding the Antibacterial Target Mechanism and Toxicological and Pharmacological Aspects DOI Creative Commons
Sarra Akermi, Slim Smaoui, Mariam Fourati

et al.

BioMed Research International, Journal Year: 2022, Volume and Issue: 2022, P. 1 - 20

Published: July 21, 2022

Questions have been raised apropos the emerging problem of microbial resistance, which may pose a great hazard to human health. Among biosafe compounds are essential oils captured consumer draw due their multifunctional properties compared chemical medication drugs. Here, we examined profile and mechanism(s) action Thymus vulgaris oil (TVEO) against Gram-negative bacterium Salmonella enterica Typhimurium ATTCC 10028 (S. 10028) two Gram-positive bacteria Staphyloccocus aureus ATCC 6538 6538) Listeria monocytogenes 19117 (L. 19117). Findings showed that TVEO was principally composed thymol, o-cymene, γ-terpinene with 47.44, 16.55, 7.80%, respectively. Molecular docking simulations stipulated thymol β-sesquiphellandrene (a minor compound at 1.37%) could target multiple bacterial pathways including topoisomerase II DNA RNA polymerases three tested bacteria. This result pointed plausible impairments pathogenic cell replication transcription processes. Through computational approach, VEGA quantitative structure-activity relationship (QSAR) model, revealed among twenty-six compounds, sixteen had no toxic effects be safe for consumption as Food Drug Administration (FDA) approved drugs (ciprofloxacin rifamycin SV). Assessed by SwissADME server, pharmacokinetic all identified define absorption, distribution, metabolism, excretion (ADME) were assessed. In order predict biological activity spectrum based on structure, subjected PASS (Prediction Activity Spectra Substances) online tool. Results indicated activities various enzymatic targets. our study support can effective alternative synthetic easily combats hazardous multidrug-resistant

Language: Английский

Citations

12