ArticleBMC complementary and alternative medicine2015
Quantitative structure-activity relationship of molecules constituent of different essential oils with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium bovis.
Article in BMC complementary and alternative medicine, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed, 117 citations in OpenAlex.
- Essential Oils of Lamiaceae Species as Promising Sources of Antimycobacterial Agents: Current Insights, Challenges, and Future Perspectives.Molecules (Basel, Switzerland) · 2026Review
- Synthesis, Characterization, and Inhibitory Potential of Fagonia arabica L. Phytochemicals Coated Gold Nanoparticles Against Drug-Resistant Mycobacterium tuberculosis.Chemistry & biodiversity · 2026Article
- Thymol: properties, synthesis, mechanism of action, and applications.Frontiers in nutrition · 2026Review
- Antibacterial activity of Cinnamomum verum and Thymus vulgaris essential oils on multidrug-resistant zoonotic bacteria isolated from dogs in southern Benin.Access microbiology · 2025Article
- Investigation of the antimycobacterial activity of African medicinal plants combined with chemometric analysis to identify potential leads.Scientific reports · 2024Article
- Antifungal Activities of Natural Products and Their Hybrid Molecules.Pharmaceutics · 2023Review
- Anti-Cholinesterase and Anti-α-Amylase Activities and Neuroprotective Effects of Carvacrol andInternational journal of molecular sciences · 2023Article
- Essential Oils and Their Compounds as Potential Anti-Influenza Agents.Molecules (Basel, Switzerland) · 2022Review
- Investigating the Antituberculosis Activity of Selected Commercial Essential Oils and Identification of Active Constituents Using a Biochemometrics Approach and In Silico Modeling.Antibiotics (Basel, Switzerland) · 2022Article
- The effect of various extraction techniques on the quality of sage (Food chemistry: X · 2022Article
- Design and Synthesis of Highly Active Antimycobacterial Mutual Esters of 2-(2-Isonicotinoylhydrazineylidene)propanoic Acid.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Rosemary Essential Oils as a Promising Source of Bioactive Compounds: Chemical Composition, Thermal Properties, Biological Activity, and Gastronomical Perspectives.Foods (Basel, Switzerland) · 2021Article
- Differential Antimicrobial Effect of Essential Oils and Their Main Components: Insights Based on the Cell Membrane and External Structure.Membranes · 2021Article
- Plant-Derivatives Small Molecules with Antibacterial Activity.Antibiotics (Basel, Switzerland) · 2021Review
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- Marine Terpenoids from Polar Latitudes and Their Potential Applications in Biotechnology.Marine drugs · 2020Review
- Essential Oils of Aromatic Plants with Antibacterial, Anti-Biofilm and Anti-Quorum Sensing Activities against Pathogenic Bacteria.Antibiotics (Basel, Switzerland) · 2020Article
- Untargetted Metabolomic Exploration of theBiomolecules · 2020Article
- Prediction of Terpenoid Toxicity Based on a Quantitative Structure-Activity Relationship Model.Foods (Basel, Switzerland) · 2019Article
Corrections and comments
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Authors and funding
7 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundEssential oils and their constituents are commonly known for their antibacterial, antifungal and antiparasitic activity, and there are also reports on the antimycobacterial properties, but more experimental data are needed for the description of the mechanism of action or structural (and molecular) properties related to the antimicrobial activity.
methodsTwenty-five constituents of essential oils were evaluated against Mycobacterium tuberculosis H37Rv and Mycobacterium bovis AN5 by the Alamar Blue technique. Twenty compounds were modeled using in silico techniques descriptor generation and subsequent QSAR model building using genetic algorithms. The p-cymene, menthol, carvacrol and thymol were studied at the quantum mechanical level through the mapping of HOMO and LUMO orbitals. The cytotoxic activity against macrophages (J774A) was also evaluated for these four compounds using the Alamar Blue technique.
resultsAll compounds tested showed to be active antimicrobials against M. tuberculosis. Carvacrol and thymol were the most active terpenes, with MIC values of 2.02 and 0.78 μg/mL respectively. Cinnamaldehyde and cinnamic acid were the most active phenylpropanes with MIC values of 3.12 and 8.16 μg/mL respectively. The QSAR models included the octanol-water partition (LogP) ratio as the molecular property that contributes the most to the antimycobacterial activity and the phenolic group (nArOH) as the major structural element.
conclusionsThe description of the molecular properties and the structural characteristics responsible for antimycobacterial activity of the compounds tested, were used for the development of mathematical models that describe structure-activity relationship. The identification of molecular and structural descriptors provide insight into the mechanisms of action of the active molecules, and all this information can be used for the design of new structures that could be synthetized as potential new antimycobacterial agents.
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