VIRTUAL SCREENING STUDIES OF SEAWEED METABOLITES FOR PREDICTING POTENTIAL PPARγ AGONISTS

  • Hemanth Gurula VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Tholcopiyan Loganathan VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Thiagarajan Krishnamoorthy VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Umashankar Vetrivel VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Shila Samuel VRR Institute of Biomedical Science (Affiliated to University of Madras), Kattupakkam, Chennai 600056, India

Abstract

Objective: Peroxisome Proliferator-Activated Receptor-gamma (PPARγ) is a crucial nuclear hormone receptor, which modulates the transcriptional regulation of lipid and glucose homeostasis. It plays a crucial role in many of the metabolic and inflammatory systems. It is a key target for many of the anti-diabetic medications. Perturbation of PPARγ activity is also observed in many of the cancers involving colon, breast, gastric and lung. Thus, it is considered to be the hub molecule for targeting many of these cellular disorders. Seaweed metabolites have been well documented to be novel structural entities with a broad spectrum of pharmacological values. However, it is yet to be utilized for screening PPARγ agonists.

Methods: In this study, virtual screening of PPARγ Ligand Binding Domain (LBD) was performed against the datasets from SeaWeed Metabolite Database (SWMD) using Schrodinger Glide High Throughput Virtual Screening module to identify potential PPARγ agonists. Further, the most potential lead was also subjected to molecular dynamics simulation to infer the stability of complex formation.

Results: The results have revealed that bromophenolic compounds from the genus Avrainvillea to interact with documented key residues of LBD involved in agonist interactions. Many other metabolites from the genus Rhodomela, Leathesia, Bifurcaria, Osmundaria, Cymopolia also showed significant interactions with LBD of PPARγ.

Conclusion: The insights from this study will pave the way for further exploration of lead compounds from seaweed metabolites targeting PPARγ.

 

 

Keywords: PPARγ, Agonists, Seaweed, Metabolite, Docking

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How to Cite
Gurula, H., T. Loganathan, T. Krishnamoorthy, U. Vetrivel, and S. Samuel. “VIRTUAL SCREENING STUDIES OF SEAWEED METABOLITES FOR PREDICTING POTENTIAL PPARγ AGONISTS”. International Journal of Pharmacy and Pharmaceutical Sciences, Vol. 7, no. 11, Aug. 2015, pp. 268-71, https://innovareacademics.in/journals/index.php/ijpps/article/view/7563.
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