Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes
Poor mood, lack of pleasure, reduced focus, remorse, unpleasant thoughts, and sleep difficulties are all symptoms of depression. The only approved treatment for children and adolescents with major depressive disorder (MDD) is fluoxetine hydrochloride (FXN), a serotonin selective reuptake inhibitor a...
| Main Authors: | , , , , , , , , , , , , |
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MDPI AG
2022-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/18/5883 |
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| author | Ahmed Gaber Walaa F. Alsanie Majid Alhomrani Abdulhakeem S. Alamri Hussain Alyami Sonam Shakya Hamza Habeeballah Heba A. Alkhatabi Raed I. Felimban Abdulwahab Alamri Abdulhameed Abdullah Alhabeeb Bassem M. Raafat Moamen S. Refat |
| author_facet | Ahmed Gaber Walaa F. Alsanie Majid Alhomrani Abdulhakeem S. Alamri Hussain Alyami Sonam Shakya Hamza Habeeballah Heba A. Alkhatabi Raed I. Felimban Abdulwahab Alamri Abdulhameed Abdullah Alhabeeb Bassem M. Raafat Moamen S. Refat |
| author_sort | Ahmed Gaber |
| collection | DOAJ |
| description | Poor mood, lack of pleasure, reduced focus, remorse, unpleasant thoughts, and sleep difficulties are all symptoms of depression. The only approved treatment for children and adolescents with major depressive disorder (MDD) is fluoxetine hydrochloride (FXN), a serotonin selective reuptake inhibitor antidepressant. MDD is the most common cause of disability worldwide. In the present research, picric acid (PA); dinitrobenzene; p-nitro benzoic acid; 2,6-dichloroquinone-4-chloroimide; 2,6-dibromoquinone-4-chloroimide; and 7,7′,8,8′-tetracyanoquinodimethane were used to make 1:1 FXN charge-transfer compounds in solid and liquid forms. The isolated complexes were then characterized by elemental analysis, conductivity, infrared, Raman, and <sup>1</sup>H-NMR spectra, thermogravimetric analysis, scanning electron microscopy, and X-ray powder diffraction. Additionally, a molecular docking investigation was conducted on the donor moiety using FXN alone and the resulting charge transfer complex [(FXN)(PA)] as an acceptor to examine the interactions against two protein receptors (serotonin or dopamine). Interestingly, the [(FXN)(PA)] complex binds to both serotonin and dopamine more effectively than the FXN drug alone. Furthermore, [(FXN)(PA)]–serotonin had a greater binding energy than [FXN]–serotonin. Theoretical data were also generated by density functional theory simulations, which aided the molecular geometry investigation and could be beneficial to researchers in the future. |
| first_indexed | 2024-03-09T23:02:28Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T23:02:28Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-e7d9fe7d36204edeb480f0cebae082382023-11-23T18:00:30ZengMDPI AGMolecules1420-30492022-09-012718588310.3390/molecules27185883Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor ComplexesAhmed Gaber0Walaa F. Alsanie1Majid Alhomrani2Abdulhakeem S. Alamri3Hussain Alyami4Sonam Shakya5Hamza Habeeballah6Heba A. Alkhatabi7Raed I. Felimban8Abdulwahab Alamri9Abdulhameed Abdullah Alhabeeb10Bassem M. Raafat11Moamen S. Refat12Department of Biology, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaCentre of Biomedical Sciences Research (CBSR), Deanship of Scientific Research, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaCentre of Biomedical Sciences Research (CBSR), Deanship of Scientific Research, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaCentre of Biomedical Sciences Research (CBSR), Deanship of Scientific Research, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaCollege of Medicine, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, IndiaDepartment of Medical Laboratory Technology, Faculty of Applied Medical Sciences in Rabigh, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi ArabiaDepartment of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi ArabiaDepartment of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi ArabiaDepartment of Pharmacology and Toxicology, College of Pharmacy, University of Hail, P.O. Box 2240, Hail 55476, Saudi ArabiaNational Centre for Mental Health Promotion, P.O. Box 95459, Riyadh 11525, Saudi ArabiaDepartment of Radiological Sciences, College of Applied Medical Sciences, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaPoor mood, lack of pleasure, reduced focus, remorse, unpleasant thoughts, and sleep difficulties are all symptoms of depression. The only approved treatment for children and adolescents with major depressive disorder (MDD) is fluoxetine hydrochloride (FXN), a serotonin selective reuptake inhibitor antidepressant. MDD is the most common cause of disability worldwide. In the present research, picric acid (PA); dinitrobenzene; p-nitro benzoic acid; 2,6-dichloroquinone-4-chloroimide; 2,6-dibromoquinone-4-chloroimide; and 7,7′,8,8′-tetracyanoquinodimethane were used to make 1:1 FXN charge-transfer compounds in solid and liquid forms. The isolated complexes were then characterized by elemental analysis, conductivity, infrared, Raman, and <sup>1</sup>H-NMR spectra, thermogravimetric analysis, scanning electron microscopy, and X-ray powder diffraction. Additionally, a molecular docking investigation was conducted on the donor moiety using FXN alone and the resulting charge transfer complex [(FXN)(PA)] as an acceptor to examine the interactions against two protein receptors (serotonin or dopamine). Interestingly, the [(FXN)(PA)] complex binds to both serotonin and dopamine more effectively than the FXN drug alone. Furthermore, [(FXN)(PA)]–serotonin had a greater binding energy than [FXN]–serotonin. Theoretical data were also generated by density functional theory simulations, which aided the molecular geometry investigation and could be beneficial to researchers in the future.https://www.mdpi.com/1420-3049/27/18/5883fluoxetine HClmajor depressive disorderπ-acceptor complexesmolecular dockingspectroscopy |
| spellingShingle | Ahmed Gaber Walaa F. Alsanie Majid Alhomrani Abdulhakeem S. Alamri Hussain Alyami Sonam Shakya Hamza Habeeballah Heba A. Alkhatabi Raed I. Felimban Abdulwahab Alamri Abdulhameed Abdullah Alhabeeb Bassem M. Raafat Moamen S. Refat Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes Molecules fluoxetine HCl major depressive disorder π-acceptor complexes molecular docking spectroscopy |
| title | Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes |
| title_full | Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes |
| title_fullStr | Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes |
| title_full_unstemmed | Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes |
| title_short | Multispectral and Molecular Docking Studies Reveal Potential Effectiveness of Antidepressant Fluoxetine by Forming π-Acceptor Complexes |
| title_sort | multispectral and molecular docking studies reveal potential effectiveness of antidepressant fluoxetine by forming π acceptor complexes |
| topic | fluoxetine HCl major depressive disorder π-acceptor complexes molecular docking spectroscopy |
| url | https://www.mdpi.com/1420-3049/27/18/5883 |
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