Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment

Muhammad Farid; Shalahuddin Al Madury; Ahmad Suriyadi  Muslim; Zakiyyah Qurrotul  ‘Aini

doi:10.29303/aca.v8i1.235

Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment

Authors

Muhammad Farid , Shalahuddin Al Madury , Ahmad Suriyadi Muslim , Zakiyyah Qurrotul ‘Aini

DOI:

10.29303/aca.v8i1.235

Published:

2025-05-31

Issue:

Vol. 8 No. 1 (2025)

Keywords:

Leukemia, ABL1, Catharanthus roseus, molecular docking, ADMET

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Farid, M., Al Madury, S., Muslim, A. S. ., & ‘Aini, Z. Q. . (2025). Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment. Acta Chimica Asiana, 8(1), 564–573. https://doi.org/10.29303/aca.v8i1.235

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Abstract

Leukemia is one type of cancer with a high mortality rate, caused by the proliferation of abnormal white blood cells that disrupt hematopoiesis function. Conventional therapies, such as chemotherapy and targeted therapy, often face challenges in the form of side effects and drug resistance. This study aims to evaluate the potential of Catharanthus roseus as a leukemia therapeutic agent through in silico. The docking process uses autodock, and ADMET prediction uses SwissADME and PKCMS. The study used the ABL1 protein (PDB ID: 4TWP) as a target with active compounds of Catharanthus roseus. The validation process of the docking method showed an RMSD value of 0.705 Å, indicating that the method used was valid. The results of the docking simulation showed that vindoline had the best affinity after native ligands with a binding energy of -8.64 kcal/mol, followed by catharanthine -6.16 kcal/mol and tryptophan -3.87 kcal/mol. ADMET prediction analysis showed that vindoline and catharanthine had promising pharmacokinetic and toxicity profiles, such as good blood-brain barrier (BBB) permeability and did not inhibit the CYP3A4 enzyme. These results indicate that vindoline and catharanthine are potential alternative leukemia treatments with high efficacy and low risk of side effects. This study provides a basis for further exploration of Catharanthus roseus in the development of effective and safe leukemia therapies.

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Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment

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