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Comparative study of molecular interactions of thymol and imatinib with bcr-abl fusion protein in-silico for the selective anti-CML activity of thymol


Aim: To study the comparative molecular interactions of Thymol and Imatinib with the active sites of Breakpoint Cluster Region (BCR)-Abelson (ABL) fusion protein using molecular docking analysis for the selective anti-Chronic myeloid leukemia (CML) activity. Materials and Methods: In this study, Group 1 is binding affinity of Imatinib with BCR-ABL Fusion Protein and Group 2 is binding affinity of Thymol with BCR-ABL Fusion Protein. The sample size was calculated with pretest power 80%. The sample size per group is 10 and total sample size is 20. The protein structure of BCR-ABL fusion protein was collected from the protein data bank (PDB) website and the ligand structures were collected from the NCBI-PUBCHEM website. The binding energy (kcal/mol) was calculated using Autodock Vina Software. Results: The mean binding affinity of Imatinib (-10.4 kcal/mol) was significantly (p=<0.001, p<0.001, 2-tailed t-test) higher than Thymol (-6.89 kcal/mol) towards the active sites of BCR-ABL fusion protein. Conclusion: In Spite of lesser binding affinity of Thymol compared to Imatinib, Thymol can make strong hydrogen bond and hydrophobic interactions with the aminoacid residues at the active sites of BCR-ABL fusion protein. It suggests that, thymol may bind selectively to the cells of CML and inhibit their proliferation and can act as novel Anti-CML agent.


Lokesh D, Mamilla R Charan Raja. Comparative Study of Molecular Interactions of Thymol and Imatinib with BCR-ABL Fusion Protein In-Silico for the Selective Anti-CML Activity of Thymol. Cardiometry; Issue 25; December 2022; p.1646-1653; DOI: 10.18137/cardiometry.2022.25.16461653; Available from:

Ключевые слова

BCR-ABL protein,   Thymol,   Imatinib,   Novel Anti-CML agent,   Molecular docking,   Autodock Vina Software
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