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Electroanalytical measurements using a carbon paste electrode were combined with quantum calculations (DFT and TD−DFT) to characterize electrochemistry, support oxidation pathways, and interpret pH-dependent behavior. Desvenlafaxine shows stronger anodic peaks at neutral pH, while venlafaxine peaks under alkaline conditions. DFT details molecular charge, orbital profiles, and energetics for neutral and protonated states, and Gibbs free-energy shifts across media highlight the medium’s role in thermodynamic stability, informing more effective therapeutics.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/electronic-structure-and-redox-of-the-antidepressants-venlafaxine-and-desvenlafaxine/444004/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/electronic-structure-and-redox-of-the-antidepressants-venlafaxine-and-desvenlafaxine/444004.png","ImageObject",300,407,{"name":92,"@type":93},"วิน","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-04","2026-09-29",true,{"@type":102,"interactionType":103,"userInteractionCount":19},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"How were the electrochemical properties of venlafaxine and desvenlafaxine evaluated?","Question",{"text":112,"@type":113},"Electroanalytical voltammetric measurements were performed using a carbon paste electrode, and the results were interpreted alongside quantum calculations (DFT and TD−DFT).","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"What pH-dependent electrochemical behavior was observed for the two drugs?",{"text":117,"@type":113},"Desvenlafaxine exhibited higher anodic peak intensities at neutral pH, whereas venlafaxine showed its peaks at alkaline pH.",{"name":119,"@type":110,"acceptedAnswer":120},"What did DFT and TD−DFT contribute to understanding these antidepressants?",{"text":121,"@type":113},"DFT provided molecular charge distribution, orbital profiles, and energetics for neutral and protonated forms, while TD−DFT offered insights into single excitations for the first excited electronic states.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},444004,1790767566,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":19,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":52,"language":139,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":140,"faqs":141,"seo_title":142,"seo_description":67,"update_tm":143,"read_time":144},2336475104736,"https://ap-avatar.wpscdn.com/avatar/22000c4c5e0e5b17e70?x-image-process=image/resize,m_fixed,w_180,h_180&k=1786591360781797222","This article is licensed under CC-BY 4.0   \n[http://pubs.acs.org/journal/acsodf](http://pubs.acs.org/journal/acsodf)  Article   \nElectronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine  \nJhon Kennedy Alves Pereira, Eufrásia de Sousa Pereira, Bárbara J́ulia Gonalves Dutra,  \nIsaac Yves Lopes de Maĉedo, Arthur Saldanha Guimar̃aes, Bruno Junior Neves, Eric de Souza Gil, * and Freddy Fernandes Guimar̃aes *  \n Cite This: ACS Omega 2025, 10, 59290−59299  \nRead Online  \n\n|  |  |  |  |  |  |\n| --- | --- | --- | --- | --- | --- |\n| ACCESS   | Metrics & More |  |  Article Recommendations |  | *sı Supporting Information |\n\nABSTRACT: Venlafaxine and its primary metabolite desvenlafaxine are antidepressants that block presynaptic reuptake of serotonin and norepinephrine in the brain. Electroanalytical and computational analyses were performed to evaluate the electrochemical characterization of these drugs through measurements using a carbon paste electrode alongside quantum calculations (DFT and TD−DFT) to support the electrochemical data and propose potential oxidation pathways. The results showed that both venlafaxine and desvenlafaxine exhibit different pH-dependent electrochemical behaviors, with desvenlafaxine showing higher anodic peak intensities at neutral pH, while venlafaxine peaks at alkaline pH. Computational insights from DFT calculations provided a deeper understanding of the molecular charge distribution, orbital profiles, and energetics of both drugs in neutral and protonated states. The Gibbs free energy variations in different medium environments revealed the critical role of the medium in modulating the thermodynamic stability. These findings presented here improve our understanding of the electrochemical and electronic properties of these antidepressants and may pave the way for the development of more effective therapeutic agents.  \n1. INTRODUCTION  \nDepression has been pointed out as a disease ofmodernity, 1 and it significantly affects individuals and society as a whole. The World Health Organization estimates that worldwide 5% adults suffer from depression, making this disease a public health problem.2 Adverse social factors, such as structural inequalities, social isolation, poverty, and lack ofaccess to healthcare, have an impact on mental health.3,4 There is evidence that stressful conditions can lead to oxidative stress, a condition in which the body’s antioxidant defenses are overwhelmed by high levels of reactive oxygen species (ROS). This means that ROS levels can play a role in the pathology of depression.5 For instance, stress related to elevated ROS levels can compromise neurotransmitter production by oxidizing tetrahydrobiopterin, an essential coenzyme involved in neurotransmitter biosynthesis. This indicates that compounds with antioxidant profiles can be used to inhibit depressive stress.6,7  \nAmong the drugs used to treat depression, venlafaxine (VEN) and its main metabolite desvenlafaxine (DES) act by inhibiting serotonin and noradrenaline reuptake inhibitors (SNRI).8−10 Despite similar neuropharmacological efficiency,8 their ability to protect cellular damage may be dictated by the antioxidant action on lipid peroxidation. 11 In this case, experimental electroanalysis can provide information on the kinetics of the redox reaction, reversibility, and the electron−proton transfer correlation structure.11 Computational chemistry can be applied to predict various biological and chemical parameters through  \n\n| Received: August 25, 2025\u003Cbr>Revised: November 6, 2025\u003Cbr>Accepted: November 10, 2025\u003Cbr>Published: November 25, 2025 | |\n| --- | --- |\n\n© 2025 The Authors. Published by American Chemical Society  \n59290  \n[https://doi.org/10.1021/acsomega.5c08632](https://doi.org/10.1021/acsomega.5c08632)  \nACS Omega 2025, 10, 59290−59299  \nmolecular modeling. One such parameter, the electronegativity value, is directly related to redox processes. Redox properties are also related to m","cbCainigqhxuXO2p","https://ap.wps.com/l/cbCainigqhxuXO2p","pdf",5223216,"English","# Abstract\n# Introduction\n## Depression and oxidative stress background\n## Antidepressant roles and redox relevance\n# Theoretical and Experimental Methods\n## Materials and Reagents","[{\"question\":\"How were the electrochemical properties of venlafaxine and desvenlafaxine evaluated?\",\"answer\":\"Electroanalytical voltammetric measurements were performed using a carbon paste electrode, and the results were interpreted alongside quantum calculations (DFT and TD−DFT).\"},{\"question\":\"What pH-dependent electrochemical behavior was observed for the two drugs?\",\"answer\":\"Desvenlafaxine exhibited higher anodic peak intensities at neutral pH, whereas venlafaxine showed its peaks at alkaline pH.\"},{\"question\":\"What did DFT and TD−DFT contribute to understanding these antidepressants?\",\"answer\":\"DFT provided molecular charge distribution, orbital profiles, and energetics for neutral and protonated forms, while TD−DFT offered insights into single excitations for the first excited electronic states.\"}]","Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine | PDF",1790706424,25]