The effect of novel 3R,6R-bis (4-hydroxy benzyl) piperazine-2,5-dione (BHBPPD) derivatives on the expression of caspases in gastric cancer: A molecular docking and dynamics simulation

Abstract

2,5-Diketopiperazines show remarkable pharmaceutical potential. Growing cancer cases drive novel drug research, focusing on synthesizing an anticancer agent for gastric cells.The investigation centered on the effects of 3R,6R-bis (4-hydroxy benzyl) piperazine-2,5-dione (BHBPPD) on gastric cancer cells, with a specific emphasis on its role in inducing apoptosis. The study involved measuring of critical caspase expression levels, pivotal components of the apoptotic pathway. Utilizing geo-analysis, the research delved into the examination of the GSE4651 and GSE10262 datasets of to gastric cancer cells, intending to identify shared factors linked to the caspase activation pathway.Employing molecular docking techniques, the binding energy of the BHBPPD compound with the identified factors was calculated, facilitating the determination of its primary target. Subsequent simulations were carried out for CYCS and TNFRSF10B, which displayed the highest number of connections. The integration of bioinformatics analysis revealed that BHBPPD exhibited the most favorable binding energy towards TNFRSF10B and CYCS, thereby enhancing the structural stability of these proteins. Notably, this augmented strength of TNFRSF10B resulted in heightened interactions with other pertinent factors, consequently leading to an increased propensity for apoptosis.These findings collectively highlight the potential of the synthesized product, BHBPPD, as a good candidate for targeted anticancer therapy. These findings collectively underline the potential of the synthesized derivative, BHBPPD, as a promising candidate for targeted anticancer therapy.