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

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 e

SUBMITTER: Maruca A 

PROVIDER: S-EPMC7249159 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature