GC-TOF-MS-based metabolomics correlated with bioactivity assays unveiled seasonal variations in leaf essential oils of two species in Garcinia L.

Lin, Fengke; Chen, Long

doi:10.1016/j.indcrop.2023.116356

Cited by 3 publications

(2 citation statements)

References 48 publications

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“…0) undeca n-3-ol) a nd 11,11-dimethyl-4,8-bis(methylene)-are volatile compounds in Achillea millefolium essential oil (69), propolis (70), and this compound in Syzygium aromaticum extract has potential as an antifungal and nematicidal (71). Notably, 11,11-dimethyl-4,8-dimethylenebicyclo(7.2.0)undecan-3-ol is positively associated with antibacterial activity (72).…”

Section: Discussionmentioning

confidence: 99%

Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves

Wahyuni,

Junairiah,

Rosyanti

et al. 2024

Biomed Rep

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The most common gram-negative, Escherichia coli, and gram-positive bacteria, Bacillus spp., have evolved different mechanisms that have caused the emergence of multi-drug resistance. As a result, drugs that block the bacterial growth cycle are needed. Here, in silico and in vitro studies were performed to assess compounds in the Pluchea indica leaf extract, a medicinal plant, that can inhibit bacterial proteins. Briefly, P. indica leaves were extracted using ethanol. The crude extract was then subjected to gas chromatography-mass spectrometry for metabolite screening. Molecular docking simulations with rhomboid protease (R pro ) (Protein data bank ID number: 3ZMI from E. coli and filamenting temperaturesensitive mutant Z (FtsZ) protein data bank ID number: 2VAM from Bacillus subtilis were performed. Moreover, the well diffusion method was used to confirm the antibacterial activity of P. indica leaf extract. A total of 10 compounds were identified in the P. indica extract and used for computational analysis. Based on drug-likeness prediction, P. indica compounds may be drug-like molecules. Binding affinity tests indicated that 10,10-Dimethyl-2,6-dimethylenebicyclo(7.2.0) 2.0) undecan-3-ol had the most negative values. Accordingly, these compounds may be potential ligands that bind to bacterial proteins. The root mean square fluctuation values was <2 Å, indicating stable fluctuation binding for the ligand-protein complex. According to in vitro antibacterial assays, a high concentration (50%) of the P. indica extract markedly inhibited E. coli and B. subtilis, with inhibitory zone diameters of 31.86±1.63 and 21.09±0.09 mm, respectively. Overall, the compounds in the P. indica leaf extract were identified as functional inhibitors of E. coli and B. subtilis proteins via in silico analysis. This may facilitate development of antibacterial agents.

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Section: Discussionmentioning

confidence: 99%

Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves

Wahyuni,

Junairiah,

Rosyanti

et al. 2024

Biomed Rep

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“…The metabolites and volatile substances in plant cells were analyzed by GC-MS to study the effects of gene and environmental changes on metabolism [50,88]. Multidimensional analysis (e.g., GC×GC-TOF-MS) will enhance the specificity and sensitivity of the analysis, and will make GC-MS more widely used in metabolomics research [80,89].…”

Section: Mass Spectrometrymentioning

confidence: 99%

Review on analytical technologies and applications in metabolomics

MENG,

LIU,

et al. 2024

BIOCELL

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Over the past decade, the swift advancement of metabolomics can be credited to significant progress in technologies such as mass spectrometry, nuclear magnetic resonance, and multivariate statistics. Currently, metabolomics garners widespread application across diverse fields including drug research and development, early disease detection, toxicology, food and nutrition science, biology, prescription, and chinmedomics, among others.Metabolomics serves as an effective characterization technique, offering insights into physiological process alterations in vivo. These changes may result from various exogenous factors like environmental conditions, stress, medications, as well as endogenous elements including genetic and protein-based influences. The potential scientific outcomes gleaned from these insights have catalyzed the formulation of innovative methods, poised to further broaden the scope of this domain. Today, metabolomics has evolved into a valuable and widely accepted instrument in the life sciences. However, comprehensive reviews focusing on the sample preparation and analytical methodologies employed in metabolomics within the life sciences are surprisingly scant. This review aims to fill that gap, providing an overview of current trends and recent advancements in metabolomics. Particular emphasis is placed on sample preparation, sophisticated analytical techniques, and their applications in life science research.

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Chemometric‐based drug discovery approaches from natural origins using hyphenated chromatographic techniques

Mahboubifar,

Zidorn,

Farag

et al. 2024

Phytochemical Analysis

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IntroductionIsolation and characterization of bioactive components from complex matrices of marine or terrestrial biological origins are the most challenging issues for natural product chemists. Biochemometric is a new potential scope in natural product analytical science, and it is a methodology to find the compound's correlation to their bioactivity with the help of hyphenated chromatographic techniques and chemometric tools.ObjectivesThe present review aims to evaluate the application of chemometric tools coupled to chromatographic techniques for drug discovery from natural resources.MethodsThe searching keywords “biochemometric,” “chemometric,” “chromatography,” “natural products bioassay,” and “bioassay” were selected to search the published articles between 2010‐2023 using different search engines including “Pubmed”, “Web of Science,” “ScienceDirect,” and “Google scholar.”ResultsAn initial stage in natural product analysis is applying the chromatographic hyphenated techniques in conjunction with biochemometric approaches. Among the applied chromatographic techniques, liquid chromatography (LC) techniques, have taken up more than half (53%) and also, mass spectroscopy (MS)‐based chromatographic techniques such as LC–MS are the most widely used techniques applied in combination with chemometric methods for natural products bioassay. Considering the complexity of dataset achieved from chromatographic hyphenated techniques, chemometric tools have been increasingly employed for phytochemical studies in the context of determining botanicals geographical origin, quality control, and detection of bioactive compounds.ConclusionBiochemometric application is expected to be further improved with advancing in data acquisition methods, new efficient preprocessing, model validation and variable selection methods which would guarantee that the applied model to have good prediction ability in compound relation to its bioactivity.

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GC-TOF-MS-based metabolomics correlated with bioactivity assays unveiled seasonal variations in leaf essential oils of two species in Garcinia L.

Cited by 3 publications

References 48 publications

Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves

Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves

Review on analytical technologies and applications in metabolomics

Chemometric‐based drug discovery approaches from natural origins using hyphenated chromatographic techniques

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