Small molecule metabolites: discovery of biomarkers and therapeutic targets

Signal Transduction and Targeted Therapy, Journal Year: 2023, Volume and Issue: 8(1)

Published: March 20, 2023

Metabolic abnormalities lead to the dysfunction of metabolic pathways and metabolite accumulation or deficiency which is well-recognized hallmarks diseases. Metabolite signatures that have close proximity subject's phenotypic informative dimension, are useful for predicting diagnosis prognosis diseases as well monitoring treatments. The lack early biomarkers could poor serious outcomes. Therefore, noninvasive methods with high specificity selectivity desperately needed. Small molecule metabolites-based metabolomics has become a specialized tool biomarker pathway analysis, revealing possible mechanisms human various deciphering therapeutic potentials. It help identify functional related variation delineate biochemical changes indicators pathological damage prior disease development. Recently, scientists established large number profiles reveal underlying networks target exploration in biomedicine. This review summarized analysis on potential value small-molecule candidate metabolites clinical events, may better diagnosis, prognosis, drug screening treatment. We also discuss challenges need be addressed fuel next wave breakthroughs.

Language: Английский

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Chemical profiling of volatile compounds of the essential oil of grey-leaved rockrose (Cistus albidus L.) and its antioxidant, anti-inflammatory, antibacterial, antifungal, and anticancer activity in vitro and in silico

Frontiers in Chemistry, Journal Year: 2024, Volume and Issue: 12

Published: Feb. 15, 2024

Cistus albidus : L., also known as Grey-leaved rockrose and locally addressed šṭab or tûzzâla lbîḍa, is a plant species with well-established reputation for its health-promoting properties traditional use the treatment of various diseases. This research delves into exploring essential oil extracted from aerial components (referred to CAEO), aiming comprehend concerning antioxidation, anti-inflammation, antimicrobial efficacy, cytotoxicity. Firstly, comprehensive analysis CAEO’s chemical composition was performed through Gas Chromatography-Mass Spectrometry (GC-MS). Subsequently, four complementary assays were conducted assess antioxidant potential, including DPPH scavenging, β-carotene bleaching, ABTS total capacity assays. The investigation delved anti-inflammatory via 5-lipoxygenase assay effects CAEO against bacterial fungal strains. Additionally, investigated cytotoxic on two human breast cancer subtypes, namely, MCF-7 MDA-MB-231. Chemical revealed camphene major compound, comprising 39.21% composition, followed by α-pinene (19.01%), bornyl acetate (18.32%), tricyclene (6.86%), melonal (5.44%). Notably, exhibited robust activity, demonstrated low IC 50 values in (153.92 ± 4.30 μg/mL) (95.25 3.75 assays, indicating ability counteract oxidative damage. confirmed potent potential 120.51 3.33 TE μmol/mL 458.25 3.67 µg AAE/mg, respectively. In terms displayed substantial lipoxygenase inhibition at 0.5 mg/mL. Its broad-spectrum, although some resistance observed case Escherichia coli Staphylococcus aureus . significant dose-dependent inhibitory tumor cell lines vitro computational analyses carried out appraise physicochemical characteristics, drug-likeness, pharmacokinetic constituent molecules, while toxicity assessed using Protox II web server.

Language: Английский

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Exploring the Multi-Faceted Potential of Carob (Ceratonia siliqua var. Rahma) Leaves from Morocco: A Comprehensive Analysis of Polyphenols Profile, Antimicrobial Activity, Cytotoxicity against Breast Cancer Cell Lines, and Genotoxicity

Pharmaceuticals, Journal Year: 2023, Volume and Issue: 16(6), P. 840 - 840

Published: June 5, 2023

The botanical species Ceratonia siliqua L., commonly referred to as the Carob tree, and locally "L'Kharrûb", holds significance an agro-sylvo-pastoral species, is traditionally utilized in Morocco for treating a variety of ailments. This current investigation aims ascertain antioxidant, antimicrobial, cytotoxic properties ethanolic extract C. leaves (CSEE). Initially, we analyzed chemical composition CSEE through high-performance liquid chromatography with Diode-Array Detection (HPLC-DAD). Subsequently, conducted various assessments, including DPPH scavenging capacity, β-carotene bleaching assay, ABTS scavenging, total antioxidant capacity assays evaluate activity extract. In this study, investigated antimicrobial against five bacterial strains (two gram-positive, Staphylococcus aureus, Enterococcus faecalis; three gram-negative bacteria, Escherichia coli, vekanda, Pseudomonas aeruginosa) two fungi (Candida albicans, Geotrichum candidum). Additionally, evaluated cytotoxicity on human breast cancer cell lines (MCF-7, MDA-MB-231, MDA-MB-436) assessed potential genotoxicity using comet assay. Through HPLC-DAD analysis, determined that phenolic acids flavonoids were primary constituents results test indicated potent IC50 302.78 ± 7.55 µg/mL, which was comparable ascorbic acid 260.24 6.45 µg/mL. Similarly, demonstrated 352.06 12.16 signifying extract's inhibit oxidative damage. assay revealed values 48.13 3.66 TE µmol/mL, indicating strong ability scavenge radicals, TAC value 165 7.66 µg AAE/mg. suggest had activity. Regarding its activity, effective all tested strains, broad-spectrum antibacterial properties. However, it only showed moderate fungal suggesting may not be fungi. exhibited noteworthy dose-dependent inhibitory tumor vitro. did induce DNA damage at concentrations 6.25, 12.5, 25, 50 by 100 µg/mL concentration resulted significant genotoxic effect compared negative control. A computational analysis determine physicochemical pharmacokinetic characteristics constituent molecules present Prediction Activity Spectra Substances (PASS) employed forecast biological activities these molecules. toxicity Protox II webserver.

Language: Английский

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Integrated analysis of antimicrobial, antioxidant, and phytochemical properties of Cinnamomum verum: A comprehensive In vitro and In silico study

Biochemical Systematics and Ecology, Journal Year: 2023, Volume and Issue: 110, P. 104700 - 104700

Published: July 25, 2023

Language: Английский

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Phytochemical profile, assessment of antimicrobial and antioxidant properties of essential oils of Artemisia herba-alba Asso., and Artemisia dracunculus L.: Experimental and computational approaches

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1294, P. 136479 - 136479

Published: Aug. 23, 2023

Language: Английский

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Climate-smart Halophyte: The Role of Atriplex in Future Food Security

Trends in Food Science & Technology, Journal Year: 2025, Volume and Issue: unknown, P. 104869 - 104869

Published: Jan. 1, 2025

Language: Английский

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Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

Antibiotics, Journal Year: 2023, Volume and Issue: 12(4), P. 655 - 655

Published: March 27, 2023

Ptychotis verticillata Duby, referred to as Nûnkha in the local language, is a medicinal plant that native Morocco. This particular member of Apiaceae family and has longstanding history traditional medicine been utilized for therapeutic purposes by practitioners generations. The goal this research uncover phytochemical makeup essential oil extracted from P. verticillata, which indigenous Touissite region Eastern extraction (PVEO) was accomplished through use hydro-distillation via Clevenger apparatus. chemical profile then determined analysis utilizing gas chromatography–mass spectrometry (GC/MS). study findings indicated composed primarily Carvacrol (37.05%), D-Limonene (22.97%), γ-Terpinene (15.97%), m-Cymene (12.14%) Thymol (8.49%). vitro antioxidant potential PVEO evaluated using two methods: 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical trapping assay ferric reducing power (FRAP) method. data demonstrated considerable scavenging relative antioxidative power. Escherichia coli, Staphylococcus aureus, Listeria innocua, Pseudomonas aeruginosa were most susceptible bacterial strains tested, while Geotrichum candidum, Candida albicans, Rhodotorula glutinis resilient fungi strains. had broad-spectrum antifungal antibacterial properties. To elucidate characteristics identified molecules, we applied methodology molecular docking, computational approach forecasts binding small molecule protein. Additionally, Prediction Activity Spectra Substances (PASS) algorithm; Absorption, Distribution, Metabolism, Excretion (ADME); Pro-Tox II (to predict toxicity silico) tests demonstrate PVEO’s compounds’ drug-likeness, pharmacokinetic properties, anticipated safety features after ingestion, pharmacological activity. Finally, our scientifically confirm ethnomedicinal usage usefulness plant, may be promising source future pharmaceutical development.

Language: Английский

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Pharmacological Properties of Chemically Characterized Extracts from Mastic Tree: In Vitro and In Silico Assays

Life, Journal Year: 2023, Volume and Issue: 13(6), P. 1393 - 1393

Published: June 14, 2023

The mastic tree, scientifically known as Pistacia lentiscus, which belongs to the Anacardiaceae family, was used in this study. aim of research analyze chemical composition plant and assess its antioxidant antibacterial properties using both laboratory experiments computer simulations through molecular docking, a method that predicts binding strength small molecule protein. soxhlet (SE) employed extract substances from leaves P. lentiscus found eastern region Morocco. Hexane methanol were solvents for extraction process. n-hexane subjected gas chromatography-mass spectrometry (GC/MS) identify fatty acid content. methanolic underwent high-performance liquid chromatography with diode-array detector (HPLC-DAD) determine presence phenolic compounds. Antioxidant activity assessed DPPH spectrophotometric test. findings revealed main components linoleic (40.97 ± 0.33%), oleic (23.69 0.12%), palmitic (22.83 0.10%). Catechin (37.05 0.15%) identified predominant compound HPLC analysis. exhibited significant radical scavenging, an IC50 value 0.26 0.14 mg/mL. tested against Staphylococcus aureus, Listeria innocua, Escherichia coli, while antifungal evaluated Geotrichum candidum Rhodotorula glutinis. demonstrated notable antimicrobial effects. Additionally, apart other important factors, such drug similarity, metabolism distribution within body, potential adverse effects, impact on bodily systems, considered derived lentiscus. Scientific algorithms, Prediction Activity Spectra Substances (PASS), Absorption, Distribution, Metabolism, Excretion (ADME), Pro-Tox II, utilized assessment. results obtained support traditional medicinal usage suggest development.

Language: Английский

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Phytochemical Composition and Pharmacological Activities of Three Essential Oils Collected from Eastern Morocco (Origanum compactum, Salvia officinalis, and Syzygium aromaticum): A Comparative Study

Plants, Journal Year: 2023, Volume and Issue: 12(19), P. 3376 - 3376

Published: Sept. 25, 2023

Throughout history, essential oils have been employed for their pleasing scents and potential therapeutic benefits. These shown promise in various areas, including aromatherapy, personal care products, natural remedies, even as alternatives to traditional cleaning agents or pest control solutions. The study aimed explore the chemical makeup, antioxidant, antibacterial properties of Origanum compactum Benth., Salvia officinalis L., Syzygium aromaticum (L.) Merr. et Perry. Initially, composition three oils, O. (HO), S. (HS), (HC) was analyzed using GC-MS technology, revealing significant differences identified compounds. α-thujone emerged predominant volatile component making up 78.04% composition, followed by eugenol, which constituted 72.66% 11.22% HC HO respectively. To gauge antioxidant capabilities, tests involving DPPH scavenging capacity total were conducted. Antioxidant activity determined through phosphomolybdate test DPPH• radical activity, with oil displaying (IC50 0.12 ± 0.02 mg/mL), similar ascorbic acid 0.26 0.24 mg/mL). Similarly, TAC assay revealed an IC50 1086.81 0.32 µM AAE/mg. Additionally, oils' effectiveness against four bacterial strains, namely Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Listeria monocytogenes, five fungi, Geotrichum candidum, Aspergillus niger, Saccharomyces cerevisiae, Candida glabrata, albicans, tested vitro. examined generally exhibited limited antimicrobial effects, exception oil, demonstrated exceptionally impressive level antifungal activity. In order clarify antibacterial, effects plant compounds, we computational methods, specifically molecular docking. This technique involved studying interactions between these compounds established protein targets associated activities.

Language: Английский

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Metabolomic Profiling, Antibacterial, and Molluscicidal Properties of the Medicinal Plants Calotropis procera and Atriplex halimus: In Silico Molecular Docking Study

Plants, Journal Year: 2023, Volume and Issue: 12(3), P. 477 - 477

Published: Jan. 19, 2023

The potential of plant-based natural compounds in the creation new molluscicidal and antimicrobial medications has gained attention recent years. current study compared metabolic profiles, antibacterial, properties medicinal plants Calotropis procera (C. procera) Atriplex halimus (A. halimus). In both plants, 118 metabolites were identified using gas chromatography-mass spectrometry. Palmitic acid, stigmasterol, campesterol most prevalent constituents. C. extract showed stronger antibacterial activity than A. against Escherichia coli Proteus mirabilis. Both extracts exhibited Biomphalaria alexandrina, with LC50 values (135 mg/L) (223.8 mg/L). Survival rates snails exposed to sub-lethal concentrations (LC25) 5% 20%, respectively. hatchability snail eggs been dramatically reduced. significantly decreased levels alkaline phosphatase, acid total protein, albumin snails, as well causing DNA damage resulting numerous hermaphrodite digestive gland damages distortions. Molecular docking palmitic binding alkaline, alanine aminotransferases treated snails. conclusion, have properties.

Language: Английский

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