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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 Publisher



Rohani F1 ; Hossein Khadem Hosseini S2 ; Hosseini D3 ; Bahaloo S4 ; Ghiabi S5 ; Heidari Soureshjani E6, 7 ; Farhadian S6, 7 ; Abdolvand M8, 9 ; Tirgir F10
Authors
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Authors Affiliations
  1. 1. Faculty of Veterinary Medicine of Shahrekord, Shahrekord, Iran
  2. 2. Department of Biotechnology, Tonekabon Branch, Islamic Azad University, Tnekabon, Iran
  3. 3. Master's student in the field of microbiology, Department of Biology, Ashkazar Branch, Islamic Azad University, Yazd, Iran
  4. 4. Department of Biology, Faculty of Sciences, Yazd university, Yazd, Iran
  5. 5. Department of Medical Chemistry, Faculty of Pharmacy, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
  6. 6. Department of Biology, Faculty of Science, Shahrekord University, P. O. Box.115, Shahrekord, Iran
  7. 7. Central Laboratory, Shahrekord University, Shahrekord, Iran
  8. 8. Cellular, Molecular, and Genetics Research Center, Isfahan University of Medical Sciences, Isfahan, Iran
  9. 9. Department of Genetics and Molecular Biology, School of Medicine, Isfahan University of Medical Science, Isfahan, Iran
  10. 10. Department of Chemistry, Faculty of Science, Shahrekord Branch, Islamic Azad University, Shahrekord, Iran

Source: Arabian Journal of Chemistry Published:2023


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. © 2023 The Authors
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