Journal
MOLECULES
Volume 27, Issue 8, Pages -Publisher
MDPI
DOI: 10.3390/molecules27082467
Keywords
hMAOs; Parkinson's disease; bergamot essential oil; bergamottin; molecular docking; molecular dynamics
Funding
- FEDER funds through the Operational Programme Competitiveness Factors, COMPETE
- Foundation for Science and Technology (FCT) [POCI-01-0145-FEDER-029164, PT-OPENSCREEN-NORTE-01-0145-FEDER-085468, UIDP/00081/2020]
- EU project FSE-FESR PON-RI 2014-2020
- Fundação para a Ciência e a Tecnologia [UIDP/00081/2020] Funding Source: FCT
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In this study, computational tools were used to search for inhibitors of human monoamine oxidases (hMAOs) among the non-chiral constituents of Bergamot Essential Oil (BEO). Molecular modeling simulations and experimental studies were conducted to select the most promising compound, Bergamottin, which demonstrated selective hMAO-B inhibitory activity.
Human monoamine oxidases (hMAOs) are well-established targets for the treatment of neurological disorders such as depression, Parkinson's disease and Alzheimer's disease. Despite the efforts carried out over the years, few selective and reversible MAO inhibitors are on the market. Thus, a continuous search for new compounds is needed. Herein, MAO inhibitors were searched among the non-chiral constituents of Bergamot Essential Oil (BEO) with the aid of computational tools. Accordingly, molecular modeling simulations were carried out on both hMAO-A and hMAO-B for the selected constituents. The theoretically predicted target recognition was then used to select the most promising compounds. Among the screened compounds, Bergamottin, a furocoumarin, showed selective hMAO-B inhibitory activity, fitting its active site well. Molecular dynamics simulations were used to deeply analyze the target recognition and to rationalize the selectivity preference. In agreement with the computational results, experimental studies confirmed both the hMAO inhibition properties of Bergamottin and its preference for the isoform B.
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