In silico molecular docking and in vitro analysis of atomoxetine

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dc.authoridKorkmaz, Sukru Alperen/0000-0002-0684-3303
dc.authoridGUNAY, Melih/0000-0003-0336-3010
dc.authoridAKINCI, ERHAN/0000-0003-3331-8165
dc.contributor.authorBolat, Nurullah
dc.contributor.authorHiz-celikliyurt, Merve Meliha
dc.contributor.authorAkinci, Erhan
dc.contributor.authorAkkus, Gulsum
dc.contributor.authorGunay, Melih
dc.contributor.authorKorkmaz, Sukru Alperen
dc.date.accessioned2025-05-29T02:57:47Z
dc.date.available2025-05-29T02:57:47Z
dc.date.issued2025
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractAlthough atomoxetine, a selective norepinephrine reuptake inhibitor, is widely used in the treatment of attention-deficit/hyperactivity disorder (ADHD), there is limited data on its cytogenetic effects. This study aimed to investigate the cytotoxicity and genotoxicity of atomoxetine in vivo and silico. Chromosome aberration and micronucleus assays were used to analyze the genotoxic effect of atomoxetine in human peripheral blood lymphocytes under culture conditions. The mitotic index was assessed for cytotoxic potential. For the docking analysis, DNA receptor (1BNA) was prepared with ChimeraX, and the Atomoxetine molecule was optimized by Avogadro2.0 software. In silico molecular docking analysis was carried out utilizing SwissDock online platform. The results obtained were visualized using ChimeraX and Pymol software. Atomoxetine doses of 9.6 mu g/mL (equal to about 1.2 mg/kg as a maintenance dose), 14.4 mu g/mL (equal about to 1.8 mg/kg as the highest dose systematically tested), 48.0 mu g/mL (equal about to 6 mg/kg as five times the maintenance dose) and 96.0 mu g/mL (equal about to 12 mg/kg as ten times the maintenance dose) were analyzed. The findings clearly indicate that atomoxetine has no genotoxic effect at the therapeutic dose. However, we observed genotoxic effects at 48.0 and 96.0 mu g/mL doses. No strong binding affinity occurs in silico analyses. As one of the initial inquiries into the in silico and in vivo appraisal of atomoxetine's genotoxic impacts, the research has established that atomoxetine does not significantly affect the frequency of chromosomal damage or micronucleus formation. Genotoxic effects should be kept in mind at doses above clinical practice.
dc.description.sponsorshipScientific Research Fund of Canakkale Onsekiz Mart University Project council
dc.description.sponsorshipThe research was funded by the scientific Research Fund of Canakkale Onsekiz Mart University Project council.
dc.identifier.doi10.1080/01480545.2025.2452859
dc.identifier.issn0148-0545
dc.identifier.issn1525-6014
dc.identifier.pmid39871457
dc.identifier.scopus2-s2.0-85216543434
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1080/01480545.2025.2452859
dc.identifier.urihttps://hdl.handle.net/20.500.12428/30176
dc.identifier.wosWOS:001407667100001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofDrug and Chemical Toxicology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250529
dc.subjectAtomoxetine
dc.subjectattention deficit
dc.subjecthyperactivity
dc.subjectgenotoxicity
dc.subjectcytotoxicity
dc.subjectmolecular docking
dc.titleIn silico molecular docking and in vitro analysis of atomoxetine
dc.typeArticle

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