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  4. Volume 21, Issue 15
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Volume 21, Issue 15
  • ISSN: 1570-1808
  • E-ISSN: 1875-628X

Abstract

Background

Conformational changes in BAX are associated with the activation of its pro-apoptotic potential. Previously, small molecule BAX antagonists have been shown to bring about apoptosis by inducing conformational changes in BAX by direct binding to the serine 184 site of BAX.

Methods

In this article, we have proposed that syringic acid analog SA14 can incur apoptosis by directly binding to and inducing conformational changes in BAX. The pro-apoptotic potential of SA14 has been investigated using an structure-based approach, ., docking and molecular dynamics computations are employed to study the binding of SA14 to the residues of the active site of BAX.

Results

Based on docking results, four BAX-SA14 complexes, each representative of a cluster of conformations, have been selected for molecular dynamics simulations. The root mean square deviation has indicated the formation of stable conformations for two of the complexes. Other parameters, such as root mean square fluctuation, radius of gyration, and solvent accessible surface area, have been used to confirm the results, which have indicated favorable binding between BAX and SA14.

Conclusion

Overall, the results have indicated that SA14 can bring about stable conformational changes in BAX and shows merit as a potential BAX-activating pro-apoptotic agent worthy of further experimental studies.

© 2024 Bentham Science Publishers
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2024-01-05
2024-12-28

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In silico Investigation of the Pro-apoptotic Potential of Syringic Acid Analog
Letters in Drug Design & Discovery 21, 3260 (2024); https://doi.org/10.2174/0115701808275830231221192129
/content/journals/lddd/10.2174/0115701808275830231221192129
/content/journals/lddd/10.2174/0115701808275830231221192129
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  • Article Type:     Research Article
Keyword(s): Apoptosis; BAX; docking; molecular dynamics; syringic acid; syringic acid analog

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