Investigation cell surface glycoprotein CD200 receptor 1 inhibitors against leukemia using in silico approach

Abstract

Background: Leukemia, a hematological malignancy characterized by the abnormal proliferation of white blood cells, remains a significant challenge in oncology. The investigation into potential therapeutic strategies against leukemia has unveiled a novel approach targeting the cell surface glycoprotein CD200 receptor 1 through ligand inhibition. This study aimed to employ in silico approaches and molecular docking simulations to identify and characterize potential ligand inhibitors that interact with cell surface glycoprotein CD200 receptor 1.

Methods: The study conducted a thorough examination of protein and ligand interactions, focusing on 19 compounds. Canthaxanthin exhibited the most favorable binding affinity to cell surface glycoprotein CD200 receptor 1, and 2D visualizations provided detailed insights into dynamic interactions, revealing hydrogen bonds and hydrophobic interactions with the key amino acid residues involved.

Results: Among the compounds, canthaxanthin emerged as the most promising inhibitor, displaying the highest affinity for binding to CD200 receptor 1. Two-dimensional representations in Figure 3 illustrate receptor-ligand interactions, emphasizing the dynamic engagement between canthaxanthin, CD200 receptor 1, and the anticancer agent doxorubicin. Hydrogen bonds and hydrophobic interactions with specific amino acid residues contribute to the complexity of these interactions.

Conclusion: The study established the potential of targeting CD200 receptor 1 for leukemia treatment, with canthaxanthin identified as a promising lead compound. Molecular docking simulations offer insights into specific interactions, showcasing a diverse network of hydrogen bonds and hydrophobic contacts. The validation of the docking process enhances the study's reliability. The findings not only identify canthaxanthin as a strong candidate but also contribute valuable molecular insights, paving the way for more targeted and effective leukemia therapies. This research signifies a significant advancement in precision medicine for cancer treatment, offering potential breakthroughs in improving outcomes for patients facing hematological malignancies.