Version 1
: Received: 3 December 2023 / Approved: 4 December 2023 / Online: 5 December 2023 (04:39:27 CET)
How to cite:
Ferrari, I.V. Strategic Investigation of Ligands for Melanoma Therapy: Docking Analysis and Predictive Toxicity Assessment. Preprints2023, 2023120211. https://doi.org/10.20944/preprints202312.0211.v1
Ferrari, I.V. Strategic Investigation of Ligands for Melanoma Therapy: Docking Analysis and Predictive Toxicity Assessment. Preprints 2023, 2023120211. https://doi.org/10.20944/preprints202312.0211.v1
Ferrari, I.V. Strategic Investigation of Ligands for Melanoma Therapy: Docking Analysis and Predictive Toxicity Assessment. Preprints2023, 2023120211. https://doi.org/10.20944/preprints202312.0211.v1
APA Style
Ferrari, I.V. (2023). Strategic Investigation of Ligands for Melanoma Therapy: Docking Analysis and Predictive Toxicity Assessment. Preprints. https://doi.org/10.20944/preprints202312.0211.v1
Chicago/Turabian Style
Ferrari, I.V. 2023 "Strategic Investigation of Ligands for Melanoma Therapy: Docking Analysis and Predictive Toxicity Assessment" Preprints. https://doi.org/10.20944/preprints202312.0211.v1
Abstract
For the first time, this study identified seven potential ligands with high binding energies through the docking approach against the Crystal Structure of human Melanoma-associated antigen B1 (MAGEB1). The ligands—Imatinib, Bafatinib, Diosmin, Ginkgetin, Bilobetin, Amentoflavone, and Hypericin—showing strong binding energies around -10 kcal/mol, indicate a potentially robust interaction with the target protein. Moreover, the additional step of predicting toxicity properties using the pKCSM server provides valuable insights into the safety profiles of these ligands. From these results, the parameters for Diosmin: —Max. tolerated dose (human),- Oral Rat Acute Toxicity (LD50), and - Oral Rat Chronic Toxicity (LOAEL)—suggest a favorable safety profile, making it a potential candidate for further consideration against Melanoma. Moving forward, it's advisable to conduct further experimental validations, including in vitro and in vivo studies, to confirm the efficacy and safety of Diosmin and other potential ligands. Consideration of pharmacokinetics, metabolism, and specific mechanisms of action will contribute to a comprehensive understanding of these compounds' potential as therapeutic agents.
Keywords
Melanoma; pKCSM;Docking approach; Diosmin;MAGEB1
Subject
Public Health and Healthcare, Primary Health Care
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.
