Computational simulations of antibodies targeting the T cell receptor beta constant 1 (TRBC1) receptor in leukemia treatment

Abstract

Every year, 100,000 patients are affected by T cell cancers, including T cell leukemias and lymphomas. These mature T-cell malignancies are characterized by their aggressive nature, treatment resistance, and poor prognosis. In light of this, our research takes on a significant role. Recent studies show that the T cell receptor β-chain constant region 1 (TRBC1) protein, which is abnormally proliferated on the surface of leukemia cells, is a possible target for T cell leukemia. We hypothesize that specific antibodies can effec- tively target and bind to the TRBC1 receptor, providing a potential therapeutic approach for treating T-cell leukemia. In the current research, we have meticulously modeled antibodies that target these receptors and could play an essential role in killing the tumor cells. Structure elucidation of the TRBC1 receptor shows that it is a single-domain negative charged receptor containing a single binding site. This binding site is crucial since antibodies binding to this site could be used to block these receptors or detect the cancer cell. We have performed thorough molecular docking (using HDOCK software) of 10 antibodies on the TRBC1 receptor to identify the best binding antibody. The docked structures were screened based on visual inspection, the binding energy formed, and the number of hydrogen bonds. This comprehen- sive analysis showed that antibody 1A5F had the most potent binding, making it the best candidate for further review. The selected antibody, identified through a rigorous research process, may provide an ap- propriate candidate for targeting TRBC1+ cancer cells and lay the groundwork for a more hopeful future in leukemia treatment.