EVALUATING POTENTIAL OF COUMARINS AS PPARα AGONISTS: MOLECULAR DYNAMICS STUDY

17th International Conference on Fundamental and Applied Aspects of Physical Chemistry (Proceedings, Volume II) (2024) [O-17-P, pp. 651-654]   

AUTHOR(S) / AUTOR(I): Kristina Stevanović , Draginja Radošević , Sanja Glišić and Milan Senćanski

Download Full Pdf  

DOI: 10.46793/Phys.Chem24II.651S

ABSTRACT / SAŽETAK:

Metabolic syndrome encompasses several chronic, severe disorders like dyslipidemia, hypertension, stroke, and type 2 diabetes mellitus. Concerns about its prevalence in global public health are growing. The ligand-activated transcription factor peroxisome proliferator-activated receptor alpha (PPARα) is an essential regulator of lipid metabolism and, therefore, a potential therapeutic target for treating metabolic syndrome. Several studies suggest that various natural compounds activate PPARα. Coumarins have been recognized as a promising class of PPARα activators. In our previous work, we have identified coumarin molecule (E)-3-[(2-oxo-chromen-3-yl)- methyleneamino]-acrylaldehyde as a potential ligand for human PPARα. Here, we attempted to discover more about the stability of the obtained protein-ligand complex using molecular dynamics simulations. Valuable new understandings of the complex’s dynamic behavior have been achieved.

KEYWORDS / KLJUČNE REČI:

ACKNOWLEDGEMENT / PROJEKAT:

This work was supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia (grant no 451-03-66/2024-03/200017).

REFERENCES / LITERATURA:

  • A. V. Contreras, N. Torres, A.R. Tovar, Adv. Nutr., 4 (2013).
  • D. Rigano, C. Sirignano, O. Taglialatela-Scafati, Acta Pharmacol. Sin., 7 (2017) 427.
  • D. Radošević, K. Stevanović, V. Perović, S. Glišić, 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (597-600).
  • J. Huang, A. D. J. MacKerell, J. Comput. Chem., 34 (2013) 2135.
  • K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, A. D. Mackerell Jr, J. Comput. Chem., 31 (2010) 671.
  • J. C. Phillips, D. J. Hardy, J. D. C. Maja, J. E. Stone, J. V. Ribeiro, R. C. Bernardi, R. Buch, G. Fiorin, J. Henin, W. Jiang, R. McGreevy, M. C. R. Melo, B. K. Radak, R. D. Skeel, A. Singharoy, Y. Wang, B. Roux, A. Aksimentiev, Z. Luthey-Schulten, L. V. Kale, K. Schulten, C. Chipot, E. Tajkhorshid, J. Chem. Phys., 153 (2020) 044130.
  • W. Humphrey, A. Dalke, K. Schulten, J. Mol. Graph., 14 (1996) 33.