Comparative study of molecular interaction of quercetin and imatinib with BCR-ABL Fusion protein in-silico for the selective anti-CML activity of quercetin

Abstract

Aim: To study the comparative molecular interactions of Quercetin 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 Quercetin 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. The non-covalent protein ligand interactions were detected using protein–ligand interaction profiler (PLIP) webserver. Results: The mean binding affinity of Imatinib (-10.34 kcal/mol) was significantly (p=<0.001, p<0.001, 2-tailed t-test) higher than Quercetin (-8.8 kcal/mol) towards the active sites of BCR-ABL fusion protein. Conclusion: In Spite of lesser binding affinity of Quercetin compared to Imatinib, Quercetin can make strong hydrogen bond and hydrophobic interactions with the aminoacid residues at the active sites of BCR-ABL fusion protein. It suggests that, Quercetin may bind selectively to the cells of CML and inhibit their proliferation and can act as novel Anti-CML agent.

Imprint

Reddypriya G, Mamilla R Charan Raja . Comparative Study of Molecular Interaction of Quercetin and Imatinib with BCR-ABL Fusion Protein In-Silico for the Selective Anti-CML Activity of Quercetin Reddypriya G, Mamilla R Charan Raja . Cardiometry; Issue 25; December 2022; p.1661-1668; DOI: 10.18137/cardiometry.2022.25.16611668; Available from: https://www.cardiometry.net/issues/no25-december-2022/molecular-interaction-quercetin-imatinib