Version 1
: Received: 4 February 2024 / Approved: 5 February 2024 / Online: 5 February 2024 (07:32:04 CET)
How to cite:
Ferrari, I.V. Targeting the Bcr-Abl Oncoprotein in Leukemia: Molecular Docking Analysis and Toxicity Prediction of Potential Therapeutic Candidates. Preprints2024, 2024020241. https://doi.org/10.20944/preprints202402.0241.v1
Ferrari, I.V. Targeting the Bcr-Abl Oncoprotein in Leukemia: Molecular Docking Analysis and Toxicity Prediction of Potential Therapeutic Candidates. Preprints 2024, 2024020241. https://doi.org/10.20944/preprints202402.0241.v1
Ferrari, I.V. Targeting the Bcr-Abl Oncoprotein in Leukemia: Molecular Docking Analysis and Toxicity Prediction of Potential Therapeutic Candidates. Preprints2024, 2024020241. https://doi.org/10.20944/preprints202402.0241.v1
APA Style
Ferrari, I.V. (2024). Targeting the Bcr-Abl Oncoprotein in Leukemia: Molecular Docking Analysis and Toxicity Prediction of Potential Therapeutic Candidates. Preprints. https://doi.org/10.20944/preprints202402.0241.v1
Chicago/Turabian Style
Ferrari, I.V. 2024 "Targeting the Bcr-Abl Oncoprotein in Leukemia: Molecular Docking Analysis and Toxicity Prediction of Potential Therapeutic Candidates" Preprints. https://doi.org/10.20944/preprints202402.0241.v1
Abstract
The study focused on Molecular Docking simulations using Autodock Vina in conjunction with the Pyrx program to investigate potential drugs and natural compounds against the Bcr-Abl oncoprotein. From initial virtual screening of 200 compounds, 11 potential candidates were selected for further evaluation. Additional investigations included toxicity prediction using the pKCSM server. Among the compounds, Diosmin and Hesperidin showed high maximum tolerated doses in humans and low toxicity. Conversely, only Eltrombopag among the selected drugs exhibited excellent parameters, albeit with a potential risk of liver damage at high dosages. These findings underscore the need for comprehensive evaluation of efficacy and safety in the development of potential treatments targeting the Bcr-Abl oncoprotein.
Medicine and Pharmacology, Oncology and Oncogenics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
