• Investigating the effects of paliperidone, olanzapine, and erpiprazole on fmrp protein using molecular docking
  • shakila asadpourdehkordi,1,*
    1. Department of Cell and Molecular Biology, Shahrekord Branch, Islamic Azad University, Chaharmahal and Bakhtiari, Iran.


  • Introduction: Fmr1 protein is involved in the regulation of protein synthesis and the development of neuronal synapses, communication spaces between neurons. Almost all cases of fragile X syndrome are caused by mutations in DNA fragments, the GCC triplet repeats, found in the FMR1 gene. Naturally, these repetitive sequences are repeated from 5 to 40 times, which also shows the symptoms of autism. Normally, these repetitive sequences are repeated from 5 to 40 times. In people with Fragile X syndrome, these sequences are repeated more than 200 times, and this high number of repetitions leads to the inactivation of the FMR1 gene and the absence of the fmrp protein code, disruption of the nervous system and the occurrence of symptoms related to Fragile X syndrome and the occurrence of autism symptoms. becomes The purpose of this study is to investigate three drugs, olanzapine, eripirazole and palperidone, and compare their effects on Fmr1 protein by molecular docking method.
  • Methods: Using molecular docking, which is an in silico method, we perform the desired experiments in a computer environment, and this is a descriptive-analytical study. We first extract the desired protein information on the pdb site and download it in pdb format. Then we extract the 3D structure of Elanzapine, Aripirazole and Palperidone drugs from the PubChem website and save them in sdf format. In the next step, we modify the Fmrp protein using the Chimera software, removing water molecules and charge flow in this software. And in the last step, through the Pyrex software, by specifying the coordinates of the drug placement through the deepsite site of the process. We start docking. The coordinates of the placement of the drug through the site's depp were as follows: Center x = 25 Center y = 25 Center z = 25
  • Results: After docking with Pyrex software, the results were according to the table below. Docking results of palperidone drug with fmrp protein Binding affinity(kcak/mol) RMSD -7.4 0.0 -7.2 3.114 -7.1 7.696 Docking results of Eripirazole drug with fmrp protein Binding affinity(kcak/mol) RMSD -6.6 0.0 -6.6 3.676 -6.5 1.205 Docking results of elanzapine drug with fmrp protein Binding affinity(kcak/mol) RMSD -6.0 0.0 -5.8 11.139 -5.3 12.064
  • Conclusion: According to docking results, palperidone drug with more negative binding energy and more suitable orientation is more effective on fmrp protein.
  • Keywords: palpizole elanzapine molecular docking fmrp autism