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Santhiya K,
- Student, Department of Bioinformatics, Bionome, Bengaluru, Karnataka, India
Abstract
Objective: Acute lymphoblastic leukemia (ALL) is a lymphoid progenitor cells malignancy that could be treated with plant based drugs, thus, alleviating the off-target effects caused by the conventional chemotherapy. Since ancient days, Allium sativum is an integral part of traditional medicine and an excellent antimicrobial, antioxidant, and antiproliferative agent. Hence, this study aims to assess the anti-leukemic potential of A.sativum phytoconstituents as the B-cell leukemia 2 protein (Bcl-2) natural inhibitor drug. Methods: 25 phytoconstituents of A.sativum were subjected to screening of pharmacological properties, drug likeliness, toxicity, and absorption, distribution, metabolism, and excretion (ADME) characteristics using SWISS ADME and ADMET 2.0 tools respectively for their potential to serve as drug leads or ligands. Bcl-2 protein, a B-cell apoptosis regulator along with their homologous chains A, B, C, D, E, F are extracted from the protein data bank (PDB) and purified using protein visualizer tool discovery studio. The A.sativum ligands and Bcl-2 target were docked by PyRx tool. Results: The target protein stability and conformation was predicted by 93% percentage favoured regions of amino acids in the Ramachandran plot obtained through different combinations of phi and psi angles. Overall, five ligands of A.sativum namely Kaempferol, Quercetin, 1-Ethylquinolinium iodide, Carvacrol, and Eugenol had the best binding affinities with target protein Bcl-2 with acceptable ADME ranges and other properties, thereby, promoting them as safe drug candidates. Conclusion: The renowned anti-cancerous properties of Kaempferol, Quercetin, 1-Ethylquinolinium iodide, Carvacrol, and Eugenol are proved to inhibit the Bcl-2 target protein in ALL through these molecular interactions.
Keywords: Allium sativum, anti-leukemic, Bcl-2 protein, Acute lymphoblastic leukemia, molecular docking, phytocompounds, ADME screening, Bcl-2 inhibitors.
[This article belongs to Research & Reviews : Journal of Computational Biology (rrjocb)]
Santhiya K. Exploring the Potential of Allium sativum Phytocompounds as B-cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study. Research & Reviews : Journal of Computational Biology. 2024; 13(02):-.
Santhiya K. Exploring the Potential of Allium sativum Phytocompounds as B-cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study. Research & Reviews : Journal of Computational Biology. 2024; 13(02):-. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=180805
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Research & Reviews : Journal of Computational Biology
| Volume | 13 |
| Issue | 02 |
| Received | 17/09/2024 |
| Accepted | 27/10/2024 |
| Published | 04/11/2024 |