{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T02:12:23Z","timestamp":1768443143250,"version":"3.49.0"},"reference-count":71,"publisher":"Wiley","license":[{"start":{"date-parts":[[2025,6,13]],"date-time":"2025-06-13T00:00:00Z","timestamp":1749772800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp; Biodiversity"],"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p>A halogenated symmetrical formamidine, <jats:italic>N<\/jats:italic>,<jats:italic>N\u2032<\/jats:italic>\u2010bis(3\u2010chloro\u20104\u2010fluorophenyl)formamidine (FCF) was synthesized by the condensation reaction between triethyl orthoformate and 3\u2010chloro\u20104\u2010fluoroaniline in 1:2 ratio. The compound FCF was characterized by FT\u2010IR, mass, NMR (<jats:sup>1<\/jats:sup>H and <jats:sup>13<\/jats:sup>C) spectroscopic techniques and the purity was confirmed by elemental analysis. Crystal structural elucidation of FCF showed that it conformed to an <jats:italic>E<\/jats:italic>\u2010anti\u2010molecular isomer. In the crystal packing system of FCF, there exists N\u2500H\u22efN hydrogen bonding intermolecular interactions between the azomethine nitrogen (N\u2010azomethine) and amine hydrogen (H\u2010amine) atoms of neighboring molecules resulting in the formation of dimers with an R 8 graph set motif. Hirshfeld surface analysis unraveled that, H\u22efH and Cl\u22efH intermolecular contacts contributed equally and the most with each of them contributing 14.6% in crystal packing. The geometrical and electronic properties of FCF were investigated using DFT\/B3LYP\/6\u2010311++G(d,p) basis sets. Mulliken and MESP analyses identified reactive sites, while FMO studies revealed a HOMO\u2013LUMO gap (4.62\u00a0eV) indicative of intermediate reactivity and stability. Molecular docking and molecular dynamics simulations (MDS) were performed to evaluate the inhibitory potential of FCF against monoamine oxidase A (MAO\u2010A) and monoamine oxidase B (MAO\u2010B), both are protein targets for managing Parkinson's disease. Docking studies revealed that FCF exhibited superior binding affinity towards both MAO\u2010A and MAO\u2010B compared to the reference drugs (harmine and rasagiline) as reflected in its more negative docking scores. MDS analysis was conducted over 100\u00a0ns and we found out that FCF demonstrated superior inhibitory potential against MAO\u2010A and MAO\u2010B compared to the reference drugs, as indicated by its stronger binding free energies (\u221238.78\u00a0\u00b1\u00a02.62\u00a0kcal\u00a0mol<jats:sup>\u22121<\/jats:sup> for MAO\u2010A and \u221234.15\u00a0\u00b1\u00a03.29\u00a0kcal\u00a0mol<jats:sup>\u22121<\/jats:sup> for MAO\u2010B) relative to harmine (\u221232.43\u00a0\u00b1\u00a02.26\u00a0kcal\u00a0mol<jats:sup>\u22121<\/jats:sup>) and rasagiline (\u221232.44\u00a0\u00b1\u00a02.65\u00a0kcal\u00a0mol<jats:sup>\u22121<\/jats:sup>). Furthermore, MDS analysis also confirmed the stability of FCF\u2013protein complexes, with lower RMSD values suggesting greater structural stability. In addition, pharmacokinetic analysis revealed that FCF possesses favorable drug\u2010like properties, including high gastrointestinal absorption, blood\u2013brain barrier permeability, and a nontoxic profile, reinforcing its potential as a promising therapeutic agent for targeting neurodegenerative disorders such as Parkinson's disease.<\/jats:p>","DOI":"10.1002\/cbdv.202500886","type":"journal-article","created":{"date-parts":[[2025,6,13]],"date-time":"2025-06-13T20:48:27Z","timestamp":1749847707000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Probing the Inhibitory Potential of Halogenated Symmetrical Formamidine Against MAO\u2010A and MAO\u2010B: Structural Elucidation, Molecular Dynamic Simulation and DFT Computational Studies"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2489-1752","authenticated-orcid":false,"given":"Segun D.","family":"Oladipo","sequence":"first","affiliation":[{"name":"Department of Chemistry and Polymer Science Stellenbosch University  Matieland South Africa"},{"name":"Department of Chemical Sciences Olabisi Onabanjo University  Ago\u2010Iwoye Nigeria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5371-358X","authenticated-orcid":false,"given":"Robert C.","family":"Luckay","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Polymer Science Stellenbosch University  Matieland South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1329-0225","authenticated-orcid":false,"given":"Samuel O.","family":"Olalekan","sequence":"additional","affiliation":[{"name":"Department of Physiology Olabisi Onabanjo University  Sagamu Nigeria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9952-4618","authenticated-orcid":false,"given":"Abosede A.","family":"Badeji","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences Tai Solarin University of Education  Ijagun Nigeria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tunde L.","family":"Yusuf","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Natural and Agricultural Sciences University of Pretoria  Hatfield South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9287-5960","authenticated-orcid":false,"given":"Adesola A.","family":"Adeleke","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences Olabisi Onabanjo University  Ago\u2010Iwoye Nigeria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8059-423X","authenticated-orcid":false,"given":"Nonkosi","family":"Matinise","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Polymer Science Stellenbosch University  Matieland South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,6,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","DOI":"10.1016\/j.arr.2022.101834","article-title":"Premotor, Nonmotor and Motor Symptoms of Parkinson's Disease: A New Clinical State of the Art","volume":"84","author":"Leite Silva A. 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