ArticleInternational journal of molecular sciences2013
Synthesis, structure-activity relationships (SAR) and in silico studies of coumarin derivatives with antifungal activity.
Article in International journal of molecular sciences, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 71 citations in OpenAlex.
- Coumarin-Based Antifungal Leads: Design, Synthesis, Mechanistic Insights, and Synergistic Activity.Chemistry & biodiversity · 2026Article
- The Design of a Plant-Based Biopesticide Formulation with Extracts and Derivatives Containing Naphthoquinones.Plants (Basel, Switzerland) · 2025Article
- A review of the ethnomedicinal, phytochemical, and pharmacological properties of the Ferulago genus based on Structure-Activity Relationship (SAR) of coumarins.Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences · 2024Review
- Antibacterial Activity for Synthesized Coumarin Derivatives and a Coumarin Component of Lime Peel (Bioengineering (Basel, Switzerland) · 2024Article
- Umbelliferon: a review of its pharmacology, toxicity and pharmacokinetics.Inflammopharmacology · 2023Review
- 7-Hydroxycoumarin Induces Vasorelaxation in Animals with Essential Hypertension: Focus on Potassium Channels and Intracellular CaMolecules (Basel, Switzerland) · 2022Article
- Synthesis of Coumarin and Homoisoflavonoid Derivatives and Analogs: The Search for New Antifungal Agents.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Effects of Coumarinyl Schiff Bases against Phytopathogenic Fungi, the Soil-Beneficial Bacteria and Entomopathogenic Nematodes: Deeper Insight into the Mechanism of Action.Molecules (Basel, Switzerland) · 2022Article
- MRSA compendium of epidemiology, transmission, pathophysiology, treatment, and prevention within one health framework.Frontiers in microbiology · 2022Review
- Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies.International journal of molecular sciences · 2021Article
- Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.ACS omega · 2020Article
- Coumarin derivative 7-isopentenyloxycoumarin induces in vivo antitumor activity by inhibit angiogenesis via CCL2 chemokine decrease.Naunyn-Schmiedeberg's archives of pharmacology · 2020Article
- Coumarins from the peel of citrus grown in Colombia: composition, elicitation and antifungal activity.Heliyon · 2019Article
- Design, synthesis, antifungal activity, and 3D-QSAR of coumarin derivatives.Journal of pesticide science · 2018Article
- 4-Hydroxy-7-methyl-3-phenylcoumarin Suppresses Aflatoxin Biosynthesis via Downregulation of aflK Expressing Versicolorin B Synthase in Aspergillus flavus.Molecules (Basel, Switzerland) · 2017Article
- Synthesis and Characterization of Some New Coumarins with in Vitro Antitumor and Antioxidant Activity and High Protective Effects against DNA Damage.Molecules (Basel, Switzerland) · 2016Article
- Article
- Evaluation of Antifungal Activity and Mode of Action of New Coumarin Derivative, 7-Hydroxy-6-nitro-2H-1-benzopyran-2-one, against Aspergillus spp.Evidence-based complementary and alternative medicine : eCAM · 2015Article
- A new coumarin derivative, 4-acetatecoumarin, with antifungal activity and association study against Aspergillus spp.Brazilian journal of microbiology : [publication of the Brazilian Society for Microbiology]Article
Corrections and comments
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Authors and funding
11 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The increased incidence of opportunistic fungal infections, associated with greater resistance to the antifungal drugs currently in use has highlighted the need for new solutions. In this study twenty four coumarin derivatives were screened in vitro for antifungal activity against strains of Aspergillus. Some of the compounds exhibited significant antifungal activity with MICs values ranging between 16 and 32 µg/mL. The structure-activity relationships (SAR) study demonstrated that O-substitutions are essential for antifungal activity. It also showed that the presence of a short aliphatic chain and/or electron withdrawing groups (NO(2) and/or acetate) favor activity. These findings were confirmed using density functional theory (DFT), when calculating the LUMO density. In Principal Component Analysis (PCA), two significant principal components (PCs) explained more than 60% of the total variance. The best Partial Least Squares Regression (PLS) model showed an r2 of 0.86 and q2(cv) of 0.64 corroborating the SAR observations as well as demonstrating a greater probe N1 interaction for active compounds. Descriptors generated by TIP correlogram demonstrated the importance of the molecular shape for antifungal activity.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.