Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine
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 usi...
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2025
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| _version_ | 1849927634620776448 |
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| author | Jhon Kennedy Alves Pereira (22681627) |
| author2 | Eufrásia de Sousa Pereira (22681630) Bárbara Júlia Gonçalves Dutra (22681633) Isaac Yves Lopes de Macêdo (22681636) Arthur Saldanha Guimarães (22681639) Bruno Junior Neves (5960789) Eric de Souza Gil (6303956) Freddy Fernandes Guimarães (6293438) |
| author2_role | author author author author author author author |
| author_facet | Jhon Kennedy Alves Pereira (22681627) Eufrásia de Sousa Pereira (22681630) Bárbara Júlia Gonçalves Dutra (22681633) Isaac Yves Lopes de Macêdo (22681636) Arthur Saldanha Guimarães (22681639) Bruno Junior Neves (5960789) Eric de Souza Gil (6303956) Freddy Fernandes Guimarães (6293438) |
| author_role | author |
| dc.creator.none.fl_str_mv | Jhon Kennedy Alves Pereira (22681627) Eufrásia de Sousa Pereira (22681630) Bárbara Júlia Gonçalves Dutra (22681633) Isaac Yves Lopes de Macêdo (22681636) Arthur Saldanha Guimarães (22681639) Bruno Junior Neves (5960789) Eric de Souza Gil (6303956) Freddy Fernandes Guimarães (6293438) |
| dc.date.none.fl_str_mv | 2025-11-25T12:25:24Z |
| dc.identifier.none.fl_str_mv | 10.1021/acsomega.5c08632.s002 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/dataset/Electronic_Structure_and_Redox_of_the_Antidepressants_Venlafaxine_and_Desvenlafaxine/30705595 |
| dc.rights.none.fl_str_mv | CC BY-NC 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biophysics Biochemistry Pharmacology Space Science Chemical Sciences not elsewhere classified molecular charge distribution effective therapeutic agents block presynaptic reuptake primary metabolite desvenlafaxine td – dft dft calculations provided dependent electrochemical behaviors desvenlafaxine venlafaxine thermodynamic stability results showed protonated states orbital profiles measurements using may pave findings presented electronic structure electronic properties electrochemical data electrochemical characterization critical role computational insights computational analyses alkaline ph |
| dc.title.none.fl_str_mv | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| dc.type.none.fl_str_mv | Dataset info:eu-repo/semantics/publishedVersion dataset |
| description | 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. |
| eu_rights_str_mv | openAccess |
| id | Manara_3ad844b7b524e14aecbd54fec9f363c3 |
| identifier_str_mv | 10.1021/acsomega.5c08632.s002 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/30705595 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY-NC 4.0 |
| spelling | Electronic Structure and Redox of the Antidepressants Venlafaxine and DesvenlafaxineJhon Kennedy Alves Pereira (22681627)Eufrásia de Sousa Pereira (22681630)Bárbara Júlia Gonçalves Dutra (22681633)Isaac Yves Lopes de Macêdo (22681636)Arthur Saldanha Guimarães (22681639)Bruno Junior Neves (5960789)Eric de Souza Gil (6303956)Freddy Fernandes Guimarães (6293438)BiophysicsBiochemistryPharmacologySpace ScienceChemical Sciences not elsewhere classifiedmolecular charge distributioneffective therapeutic agentsblock presynaptic reuptakeprimary metabolite desvenlafaxinetd – dftdft calculations provideddependent electrochemical behaviorsdesvenlafaxine venlafaxinethermodynamic stabilityresults showedprotonated statesorbital profilesmeasurements usingmay pavefindings presentedelectronic structureelectronic propertieselectrochemical dataelectrochemical characterizationcritical rolecomputational insightscomputational analysesalkaline phVenlafaxine 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.2025-11-25T12:25:24ZDatasetinfo:eu-repo/semantics/publishedVersiondataset10.1021/acsomega.5c08632.s002https://figshare.com/articles/dataset/Electronic_Structure_and_Redox_of_the_Antidepressants_Venlafaxine_and_Desvenlafaxine/30705595CC BY-NC 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/307055952025-11-25T12:25:24Z |
| spellingShingle | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine Jhon Kennedy Alves Pereira (22681627) Biophysics Biochemistry Pharmacology Space Science Chemical Sciences not elsewhere classified molecular charge distribution effective therapeutic agents block presynaptic reuptake primary metabolite desvenlafaxine td – dft dft calculations provided dependent electrochemical behaviors desvenlafaxine venlafaxine thermodynamic stability results showed protonated states orbital profiles measurements using may pave findings presented electronic structure electronic properties electrochemical data electrochemical characterization critical role computational insights computational analyses alkaline ph |
| status_str | publishedVersion |
| title | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| title_full | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| title_fullStr | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| title_full_unstemmed | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| title_short | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| title_sort | Electronic Structure and Redox of the Antidepressants Venlafaxine and Desvenlafaxine |
| topic | Biophysics Biochemistry Pharmacology Space Science Chemical Sciences not elsewhere classified molecular charge distribution effective therapeutic agents block presynaptic reuptake primary metabolite desvenlafaxine td – dft dft calculations provided dependent electrochemical behaviors desvenlafaxine venlafaxine thermodynamic stability results showed protonated states orbital profiles measurements using may pave findings presented electronic structure electronic properties electrochemical data electrochemical characterization critical role computational insights computational analyses alkaline ph |