Probing the inhibitory potential of halogenated symmetrical formamidine against MAO-A and MAO-B : structural elucidation, molecular dynamic simulation and DFT computational studies

Oladipo, Segun D.; Luckay, Robert C.; Olalekan, Samuel O.; Badeji, Abosede A.;; Yusuf, Tunde Lewis; Adeleke, Adesola A.; Matinise, Nonkosi

Probing the inhibitory potential of halogenated symmetrical formamidine against MAO-A and MAO-B : structural elucidation, molecular dynamic simulation and DFT computational studies

dc.contributor.author	Oladipo, Segun D.
dc.contributor.author	Luckay, Robert C.
dc.contributor.author	Olalekan, Samuel O.
dc.contributor.author	Badeji, Abosede A.;
dc.contributor.author	Yusuf, Tunde Lewis
dc.contributor.author	Adeleke, Adesola A.
dc.contributor.author	Matinise, Nonkosi
dc.date.accessioned	2025-11-18T10:47:20Z
dc.date.available	2025-11-18T10:47:20Z
dc.date.issued	2025-10
dc.description	DATA AVAILABILITY STATEMENT : The data that support the findings of this study are openly available in Cambridge Crystallographic Data Centre at https://www.ccdc.cam.ac.uk/structures/search?Ccdcid=2423556&DatabaseToSearch=CSD, reference number 2423556.
dc.description.abstract	Please read abstract in the article.
dc.description.department	Chemistry
dc.description.librarian	hj2025
dc.description.sdg	SDG-03: Good health and well-being
dc.description.sdg	SDG-12: Responsible consumption and production
dc.description.sponsorship	This study was funded by National Research Foundation.
dc.description.uri	https://onlinelibrary.wiley.com/journal/16121880
dc.identifier.citation	Oladipo, S.D., Luckay, R.C., Olalekan, S.O. et al. 2025, 'Probing the inhibitory potential of halogenated symmetrical formamidine against MAO-A and MAO-B: structural elucidation, molecular dynamic simulation and DFT computational studies', Chemistry and Biodiversity, vol. 22, no. 10, art. e00886, pp. 1-17, doi : 10.1002/cbdv.202500886.
dc.identifier.issn	1612-1872 (print)
dc.identifier.issn	1612-1880 (online)
dc.identifier.other	10.1002/cbdv.202500886
dc.identifier.uri	http://hdl.handle.net/2263/105338
dc.language.iso	en
dc.publisher	Wiley
dc.rights	© 2025 The Author(s). Chemistry & Biodiversity published by Wiley-VHCA AG. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License.
dc.subject	Crystal structure
dc.subject	Parkinson's disease
dc.subject	Formamidine
dc.subject	Monoamine oxidase A (MAO-A)
dc.subject	Monoamine oxidase B (MAO-B)
dc.subject	Density functional theory (DFT)
dc.title	Probing the inhibitory potential of halogenated symmetrical formamidine against MAO-A and MAO-B : structural elucidation, molecular dynamic simulation and DFT computational studies
dc.type	Article