Introduction: Leukemia, blood cancer, usually originates in the bone marrow and causes excess production of pathological blood cells. Four main types of leukemia exist acute lymphoblastic leukemia (ALL), acute myelogenous leukemia (AML), chronic lymphoblastic leukemia (CLL), and chronic myelogenous leukemia (CML). Acute and chronic leukemias may have similar symptoms.
IDH receptor is effective in this pathway. One of the pathways that play a role in leukemia is IDH so IDH inhibitors can be effective in treatment.
Cytarabine is an antimetabolite drug that has been used for treating acute myeloid leukemia (AML) for more than forty years now. This is because antimetabolite drugs impede DNA synthesis processes hence slowing down the growth or reproduction of leukemia cells.
It contains an enzyme that catalyzes isocitrate oxidative decarboxylation into α-ketoglutarate (α-KG). In subsequent studies it has been shown that IDH1 and IDH2 mutations recur in about seventy percent of low-grade gliomas as well as secondary GBM’s beside ten percent of all acute myeloid; leukemia samples. This study will give an overview of the binding affinity between Cytarabine and IDH.
Methods: In this research, the IDH structure was obtained from the UniProt website, then necessary preparations were done by using Chimera software. The three-dimensional structure of the Cytarabine was downloaded from the PubChem website. [Center; X: -12.918, Y: 36.3099 Z: -0.7684 and Dimensions (Angstrom); X, Y, Z: 25.0000] Finally, the molecular docking process was conducted using AutoDock Vina in PyRx 0.8 to assess the binding status of Cytarabine to IDH.
Results: In PyRx software, the results obtained results are as follows. For each model, the data belongs to their binding affinity, RMSD lower bond and RMSD upper bound, respectively:
Model #1: [-6.4, 0.0, 0.0]
Model #2: [-6.0, 2.98, 5.218]
Model #3: [-6.0, 1.844, 3.268]
Model #4: [-5.9, 18.804, 20.171]
Model #5: [-5.7, 6.443, 8.433]
Conclusion: Based on the results of the molecular docking analysis of Cytarabine and IDH, according to the negative binding energy, Cytarabine can bind well to IDH. The efficacy of Cytarabine in Leukemia treatment requires further investigation; Further Information is needed to accept whether cytarabine is effective in IDH receptor pathways.