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Article

Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors

1
Dipartimento di Scienze della Salute, Università “Magna Græcia” di Catanzaro, Campus Universitario “S. Venuta”, Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy
2
Net4Science srl, Università “Magna Græcia” di Catanzaro, Campus Universitario “S. Venuta”, Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy
3
Department of Experimental and Clinical Medicine, Università “Magna Græcia” di Catanzaro, Campus Universitario “S. Venuta”, Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy
4
Department of Pharmacy, University “Federico II” of Naples, Via D. Montesano 49, 80131 Naples, Italy
5
Lymphoma and Genomics Research Program, the Institute of Oncology Research, 6500 Bellinzona, Switzerland
*
Author to whom correspondence should be addressed.
Academic Editors: Maria Novella Romanelli and Silvia Dei
Molecules 2020, 25(9), 2174; https://doi.org/10.3390/molecules25092174
Received: 19 April 2020 / Revised: 1 May 2020 / Accepted: 3 May 2020 / Published: 6 May 2020
(This article belongs to the Special Issue Multitarget Ligands)
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. View Full-Text
Keywords: essential oils; multi-target; polypharmacology; kinases; anti-cancer; SBVS essential oils; multi-target; polypharmacology; kinases; anti-cancer; SBVS
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MDPI and ACS Style

Maruca, A.; Lanzillotta, D.; Rocca, R.; Lupia, A.; Costa, G.; Catalano, R.; Moraca, F.; Gaudio, E.; Ortuso, F.; Artese, A.; Trapasso, F.; Alcaro, S. Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors. Molecules 2020, 25, 2174. https://doi.org/10.3390/molecules25092174

AMA Style

Maruca A, Lanzillotta D, Rocca R, Lupia A, Costa G, Catalano R, Moraca F, Gaudio E, Ortuso F, Artese A, Trapasso F, Alcaro S. Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors. Molecules. 2020; 25(9):2174. https://doi.org/10.3390/molecules25092174

Chicago/Turabian Style

Maruca, Annalisa, Delia Lanzillotta, Roberta Rocca, Antonio Lupia, Giosuè Costa, Raffaella Catalano, Federica Moraca, Eugenio Gaudio, Francesco Ortuso, Anna Artese, Francesco Trapasso, and Stefano Alcaro. 2020. "Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors" Molecules 25, no. 9: 2174. https://doi.org/10.3390/molecules25092174

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