ArticleMolecules (Basel, Switzerland)2020
Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 17 citations in OpenAlex.
- Effect of Chemical Profile on In Vitro Biological Activities of Essential Oils from Southeast MoroccanInternational journal of molecular sciences · 2026Article
- Targeted phytotherapy: essential oils, multi-target cancer action & nanodelivery.Frontiers in oncology · 2026Review
- Prediction of mixture toxicity of essential oil constituents using nonparametric and parametric models against Musca domestica L.Pest management science · 2025Article
- Natural anticancer agents: prospection of medicinal and aromatic plants in modern chemoprevention and chemotherapy.Natural products and bioprospecting · 2025Review
- Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties ofAntibiotics (Basel, Switzerland) · 2024Article
- In Silico and In Vitro Investigation of Phytochemicals Against Shrimp AHPND Syndrome Causing PirA/B Toxins of Vibrio parahaemolyticus.Applied biochemistry and biotechnology · 2023Article
- Uncovering Novel Capsaicin Inhibitory Activity towards Human Carbonic Anhydrase Isoforms IX and XII by Combining In Silico and In Vitro Studies.Antioxidants (Basel, Switzerland) · 2023Article
- In Silico Food-Drug Interaction: A Case Study of Eluxadoline and Fatty Meal.International journal of molecular sciences · 2020Article
- Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning.Biomolecules · 2020Article
- Natural Products Extracted from Fungal Species as New Potential Anti-Cancer Drugs: A Structure-Based Drug Repurposing Approach Targeting HDAC7.Molecules (Basel, Switzerland) · 2020Article
- In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with IX and XIIAntioxidants (Basel, Switzerland) · 2020Article
- Inside Perspective of the Synthetic and Computational Toolbox of JAK Inhibitors: Recent Updates.Molecules (Basel, Switzerland) · 2020Review
Corrections and comments
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Authors and funding
12 authors at 2 institutions in 2 countries.
Funding
Abstract
Essential oils (EOs) are popular in aromatherapy, a branch of alternative medicine that claims their curative effects. Moreover, several studies reported EOs as potential anti-cancer agents by inducing apoptosis in different cancer cell models. In this study, we have considered EOs as a potential resource of new kinase inhibitors with a polypharmacological profile. On the other hand, computational methods offer the possibility to predict the theoretical activity profile of ligands, discovering dangerous off-targets and/or synergistic effects due to the potential multi-target action. With this aim, we performed a Structure-Based Virtual Screening (SBVS) against X-ray models of several protein kinases selected from the Protein Data Bank (PDB) by using a chemoinformatics database of EOs. By evaluating theoretical binding affinity, 13 molecules were detected among EOs as new potential kinase inhibitors with a multi-target profile. The two compounds with higher percentages in the EOs were studied more in depth by means Induced Fit Docking (IFD) protocol, in order to better predict their binding modes taking into account also structural changes in the receptor. Finally, given its good binding affinity towards five different kinases, cinnamyl cinnamate was biologically tested on different cell lines with the aim to verify the antiproliferative activity. Thus, this work represents a starting point for the optimization of the most promising EOs structure as kinase inhibitors with multi-target features.
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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.