Faculty and Student Publications
Document Type
Article
Publication Date
10-1-2021
Abstract
A series of dietary flavonoid acacetin 7-O-methyl ether derivatives were computationally designed aiming to improve the selectivity and potency profiles against monoamine oxidase (MAO) B. The designed compounds were evaluated for their potential to inhibit human MAO-A and-B. Compounds 1c, 2c, 3c, and 4c were the most potent with a Ki of 37 to 68 nM against MAO-B. Compounds 1c–4c displayed more than a thousand-fold selectivity index towards MAO-B compared with MAO-A. Moreover, compounds 1c and 2c showed reversible inhibition of MAO-B. These results provide a basis for further studies on the potential application of these modified flavonoids for the treatment of Parkinson’s Disease and other neurological disorders.
Relational Format
journal article
Recommended Citation
Gogineni, V.; Nael, M.A.; Chaurasiya, N.D.; Elokely, K.M.; McCurdy, C.R.; Rimoldi, J.M.; Cutler, S.J.; Tekwani, B.L.; León, F. Computationally Assisted Lead Optimization of Novel Potent and Selective MAO-B Inhibitors. Biomedicines 2021, 9, 1304. https://doi.org/10.3390/biomedicines9101304
DOI
10.3390/biomedicines9101304
Accessibility Status
Searchable text