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   Homology Modeling and Molecular Docking of Habcc3/Mrp3 With Chemotherapeutic Agents in Acute Leukemia  
نویسنده Noroozi-Aghideh Ali ,Safavi Arman ,Ghodousi Elaheh Sadat ,Rajaeinejad Mohsen ,Taghavi Moghaddam Pooria
منبع Jundishapur Journal Of Natural Pharmaceutical Products - 2020 - دوره : 15 - شماره : 2 - صفحه:1 -6
چکیده    Background: human abcc3 (habcc3) or multidrug resistance protein 3 (mrp3), third member of the subfamily c of the abc proteins, is associated with multidrug resistance and treatment failure in acute leukemia. hence, targeting this protein might be a useful approach to provide more effective drugs to overcome cancer drug resistance. objectives: the present study aimed at predicting the possible ligand binding sites (pbss) on habcc3 and examining the possible binding of different chemotherapeutic drugs to this protein. methods: to predict the pbss on the habcc3 transporter, a three-dimensional homology model of habcc3 was generated in the current study based on bovine abcc1 (babcc1) using swiss-model and modeller programs, and then a molecular docking was qualified. finally, binding affinities of 14 ligands including chemotherapeuticandimmunosuppressivedrugs, in addition tohabcc3 inhibitors, for habcc3 were evaluated using binding free energies and the corresponding scores. molecular docking was performed using autodock. furthermore, chimera, ligplot, and swiss pdb viewer (spdbv) were used for interactive visualization and analysis of molecular structures. results: the two pbss on habcc3 were predicted using the blind docking method. docking results in both pbss showed that vincristine, doxorubicin, and daunorubicin had the highest binding affinities, respectively, with vincristine having the highest docking score. conclusions: in the current study, three drugs with the highest affinity for habcc3 were introduced in order to take a step toward the possible habcc3 targeting in drug-resistant acute leukemia. furthermore, the application of in-silico methods in targeted cancer therapy, especially leukemia treatment, was highlighted.
کلیدواژه Habcc3 ,Mrp3 ,Acute Leukemia ,Homology Modeling ,Molecular Docking
آدرس Aja University Of Medical Sciences, Faculty Of Paramedicine, Department Of Hematology, Iran, Aja University Of Medical Sciences, Department Of Science And Research Branch, Iran, University Of Isfahan, Faculty Of Sciences, Department Of Biology, Iran, Aja University Of Medical Sciences, Faculty Of Medicine, Department Of Oncology And Hematology, Iran, Ahvaz Jundishapur University Of Medical Sciences, School Of Pharmacy, Department Of Pharmaceutics, Iran
پست الکترونیکی taghavi.p@ajums.ac.ir

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