• Investigating the effects of Rutin vs. Citalopram on SERT by molecular docking method
  • Hossein Azimi Bashar,1,*
    1. Islamic Azad University Pharmaceutical Sciences Branch


  • Introduction: Introduction The transport of serotonin from the synaptic cleft back into the presynaptic neuron is regulated by a protein called SERT, or serotonin reuptake transporter. Dysregulation in SERT function has been associated with depression and anxiety; therefor, this protein stands out as a key target for treating neuropsychiatric disorders, including major depressive disorder (MDD). Selective serotonin reuptake inhibitors (SSRIs), which are commonly used as antidepressants, enhance serotonin activity by inhibiting the SERT. Moreover, one of the frequently prescribed SSRIs is Citalopram. Rutin is a flavonoid glycoside commonly found in various herbs such as Ruta graveolens. This compound exhibits antioxidative and anti-inflammatory properties. Remarkably, Rutin demonstrates the capacity to enhance the strength of blood vessels, as well as capillaries. In this study, we compare the binding affinity of Rutin and Citalopram to SERT by molecular docking method. Analyzing whether Rutin exhibits a more potent bond with SERT than Citalopram, offers opportunities for exploring new therapeutic agents based on Rutin.
  • Methods: Materials and Methods In this research, first of all, the structure of SERT was downloaded from the Uniprot website, then preparations, such as the addition of charge and hydrogen ions, were executed using Chimera software. The three-dimensional structures of both Rutin and Citalopram were downloaded from the PubChem website. The binding site of the SERT protein was determined using Deepsite. [Center; X: 36.4195, Y: 184.783, Z: 142.7143 and Dimensions (Angstrom); X, Y, Z: 25.00] Eventually, the execution of the molecular docking was performed utilizing AutoDock Vina in PyRx 0.8 to investigate the binding affinity of Rutin vs. Citalopram to SERT.
  • Results: Results The achieved results from performing the docking process using PyRx software can be summarized as follows. In terms of their binding affinity, lower RMSD bond, and upper RMSD bond, Rutin and Citalopram are individually represented by the presented data. Rutin: Model #1: [ -10.6, 0.0, 0.0] Model #2: [ -10.5, 2.125, 3.482] Model #3: [ -10.2, 1.715, 2.274] Model #4: [ -10.1, 2.005, 8.751] Model #5: [ -10.0, 2.356, 8.61] Citalopram: Model #1: [ -8.7, 0.0, 0.0] Model #2: [ -8.7, 0.019, 0.986] Model #3: [ -8.6, 1.42, 2.148] Model #4: [ -8.1, 3.213, 4.767] Model #5: [ -8.0, 3.022, 5.899]
  • Conclusion: Conclusions According to the results of the molecular docking analysis of Rutin and Citalopram with SERT, it was determined that both compounds revealed negative binding energy. However, Rutin revealed a higher affinity compared to Citalopram. Based on this information, it is indicated that Rutin could potentially help developing innovative therapeutic agents for the treatment of major depressive disorder.
  • Keywords: Keywords: Rutin, SERT, Citalopram, Molecular docking, Major depressive disorder