2. Academic Validation
  3. Increasing the Efficacy of Seproxetine as an Antidepressant Using Charge-Transfer Complexes

Increasing the Efficacy of Seproxetine as an Antidepressant Using Charge-Transfer Complexes

  • Molecules. 2022 May 20;27(10):3290. doi: 10.3390/molecules27103290.
Walaa F Alsanie 1 2,  Abdulhakeem S Alamri 1 2,  Hussain Alyami 3,  Majid Alhomrani 1 2,  Sonam Shakya 4,  Hamza Habeeballah 5,  Heba A Alkhatabi 6 7 8,  Raed I Felimban 6 9,  Ahmed S Alzahrani 2,  Abdulhameed Abdullah Alhabeeb 10,  Bassem M Raafat 11,  Moamen S Refat 12,  Ahmed Gaber 2 13
Affiliations

Affiliations

  • 1 Department of Clinical Laboratories Sciences, The Faculty of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
  • 2 Centre of Biomedical Sciences Research (CBSR), Deanship of Scientific Research, Taif University, Taif 21944, Saudi Arabia.
  • 3 College of Medicine, Taif University, Taif 21944, Saudi Arabia.
  • 4 Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India.
  • 5 Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences in Rabigh, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
  • 6 Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
  • 7 Center of Excellence in Genomic Medicine Research (CEGMR), King Abdulaziz University, Jeddah 21589, Saudi Arabia.
  • 8 King Fahd Medical Research Centre, Hematology Research Unit, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
  • 9 Center of Innovation in Personalized Medicine (CIPM), 3D Bioprinting Unit, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
  • 10 National Centre for Mental Health Promotion, Riyadh 11525, Saudi Arabia.
  • 11 Department of Radiological Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia.
  • 12 Department of Chemistry, College of Science, Taif University, Taif 21944, Saudi Arabia.
  • 13 Department of Biology, College of Science, Taif University, Taif 21944, Saudi Arabia.
PMID: 35630766 DOI: 10.3390/molecules27103290
Abstract

The charge transfer interactions between the seproxetine (SRX) donor and π-electron acceptors [picric acid (PA), dinitrobenzene (DNB), p-nitrobenzoic acid (p-NBA), 2,6-dichloroquinone-4-chloroimide (DCQ), 2,6-dibromoquinone-4-chloroimide (DBQ), and 7,7',8,8'-tetracyanoquinodi methane (TCNQ)] were studied in a liquid medium, and the solid form was isolated and characterized. The spectrophotometric analysis confirmed that the charge-transfer interactions between the electrons of the donor and acceptors were 1:1 (SRX: π-acceptor). To study the comparative interactions between SRX and the other π-electron acceptors, molecular docking calculations were performed between SRX and the charge transfer (CT) complexes against three receptors (serotonin, dopamine, and TrkB kinase receptor). According to molecular docking, the CT complex [(SRX)(TCNQ)] binds with all three receptors more efficiently than SRX alone, and [(SRX)(TCNQ)]-dopamine (CTcD) has the highest binding energy value. The results of AutoDock Vina revealed that the molecular dynamics simulation of the 100 ns run revealed that both the SRX-dopamine and CTcD complexes had a stable conformation; however, the CTcD complex was more stable. The optimized structure of the CT complexes was obtained using density functional theory (B-3LYP/6-311G++) and was compared.

Keywords

DFT; antidepressant; charge transfer; seproxetine; π-acceptors.

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