Discovery of potential attention deficit and hyperactivity disorder (ADHD) drug molecules from natural compounds: In silico studies with Tanimoto similarity

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dc.authorid0000-0001-5437-3513
dc.contributor.authorErtik, Onur
dc.date.accessioned2026-02-08T15:15:20Z
dc.date.available2026-02-08T15:15:20Z
dc.date.issued2026
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractAttention deficit and hyperactivity disorder (ADHD) is a neurological disorder that prevents individuals from developing their potential and causes an inability to focus, especially in children, and the prevalence of ADHD in adults has been increasing. There is a very limited group of drugs for treatment of ADHD, the most important of which is methylphenidate. Therefore, the discovery of new drug molecules becomes very important because of limited drugs. In this study, methylphenidate molecule was compared with 790096 molecules by utilizing Tanimoto similarity of natural compounds and molecules were identified by second filtering according to blood-brain barrier penetration. Then, molecules were docked with dopamine transporter (DAT) and compounds with better binding scores than methylphenidate were identified and molecular dynamics simulation studies were done for the best pose and validated conformation. In addition, molecular docking and dynamic simulations were performed for monoamine oxidase A and B (MAO-A and MAO-B) in order to control the state of depression frequently encountered in ADHD individuals. The results suggest the compound 3706153 ((octahydro-1H-qui-nolizin-1-yl)methyl 2-(naphthalen-1-yl)acetate) has potentially inhibitory molecule for DAT, MAO-A and MAO-B and have a potential of the main structure in the development of alternative drug molecule for ADHD from the natural compounds.
dc.identifier.doi10.1016/j.jmgm.2025.109200
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid41138550
dc.identifier.scopus2-s2.0-105019354995
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2025.109200
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5732
dc.identifier.volume142
dc.identifier.wosWOS:001606511700001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherElsevier Science Inc
dc.relation.ispartofJournal of Molecular Graphics & Modelling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzWOS_KA_20260207
dc.subjectDrug discovery
dc.subjectDopamine transporter
dc.subjectMonoamine oxidase A and B
dc.subjectADHD
dc.subjectIn silico
dc.titleDiscovery of potential attention deficit and hyperactivity disorder (ADHD) drug molecules from natural compounds: In silico studies with Tanimoto similarity
dc.typeArticle

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