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Exploring Omeprazole Effect on Pro-apoptotic Factors in Colorectal Cancer Treatment: Insights from In Silico Studies
Tooba Abdizadeh1, Sana Banisakin1,2, Keyhan Ghatreh Samani1
1Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran.
Background:
Colorectal Cancer (CRC) is one of the most common cancers worldwide. There is an urgent need to identify new drugs for CRC treatment. The apoptotic factors Bad, Bid, Bik, Bim, Bax, and Bak play a crucial role in activating the apoptotic cascade pathways. Inhibition of these factors is a main strategy of cancer therapy. This study investigates the effects of omeprazole on pro-apoptotic factors (Bak, Bad, Bim, Bik, Bid, and Bax) involved in the apoptosis induction in CRC using both in-silico and in-vitro techniques.
Methods:
The 3D structure of omeprazole was docked to pro-apoptotic factors obtained from the Protein Data Bank (PDB) using Autodock 4.2.6 software. Molecular Dynamics (MD) simulations were also carried out with GROMACS 2022 to validate the stability of the ligandreceptor complexes. Additionally, an in-vitro experiment was performed to evaluate the cytotoxicity of omeprazole on the HT-29 cell line using the MTT assay.
Results:
The strong binding affinity between omeprazole and pro-apoptotic factors was observed in molecular docking, with binding energies less than -5.0 kcal/mol. The stability of the omeprazole-receptor complexes was confirmed through MD simulations. Moreover, in vitro results indicated that omeprazole can inhibit the growth and proliferation of colorectal cancer cells with an IC50 value of 400 μM.
Discussion:
In silico studies presented that omeprazole could affect pro-apoptotic factors responsible for inducing apoptotic pathways. The in vitro studies assume that omeprazole has significant cytotoxic activity against colorectal cancer cell lines.
Conclusion:
These results demonstrated the therapeutic effects of omeprazole by inducing apoptosis in colorectal cancer through the influence of pro-apoptotic factors, and it appears that omeprazole could be a promising drug repurposing candidate for the treatment of colorectal cancer.
Insights
Omeprazole shows potential as a colorectal cancer treatment by inducing apoptosis through pro-apoptotic factors. This study explored its effects using computational and laboratory methods, suggesting it as a promising drug repurposing candidate.
Area of Science:
- Oncology
- Molecular Biology
- Computational Chemistry
Background:
- Colorectal cancer (CRC) necessitates novel therapeutic agents.
- Pro-apoptotic factors (Bad, Bid, Bik, Bim, Bax, Bak) are critical in apoptosis and cancer therapy targets.
- Inhibiting these factors is a key strategy in cancer treatment.
Purpose of the Study:
- To investigate omeprazole's effects on pro-apoptotic factors in colorectal cancer.
- To assess omeprazole's potential for CRC treatment via apoptosis induction.
- To evaluate omeprazole as a drug repurposing candidate for CRC.
Main Methods:
- In silico molecular docking of omeprazole to pro-apoptotic factors.
- Molecular Dynamics (MD) simulations to confirm complex stability.
- In vitro MTT assay to determine omeprazole's cytotoxicity on HT-29 cells.
Main Results:
- Omeprazole exhibited strong binding affinity to pro-apoptotic factors (binding energy < -5.0 kcal/mol).
- MD simulations validated the stability of omeprazole-receptor complexes.
- Omeprazole demonstrated significant inhibition of colorectal cancer cell growth (IC50 = 400 μM).
Conclusions:
- In silico analysis suggests omeprazole influences pro-apoptotic factors, potentially inducing apoptosis.
- In vitro results confirm omeprazole's cytotoxic activity against colorectal cancer cell lines.
- Omeprazole shows therapeutic potential for CRC by inducing apoptosis, positioning it as a viable drug repurposing candidate.
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