• Hemanth Gurula VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Tholcopiyan Loganathan VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Yaongamphi Vashum VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Sudha Pannerselvam VRR Institute of Biomedical Science (Affiliated to University of Madras)
  • Umashankar Vetrivel Vision Research Foundation, Sankara Nethralaya
  • Shila Samuel VRR Institute of Biomedical Science (Affiliated to University of Madras)


Objective: Naturally occurring anticancer compounds of Indian origin are well-known for potential therapeutic values. A better understanding of
the intermolecular interactions of these compounds with peroxisome proliferator-activated receptor gamma (PPARγ) is essential, as its activity is
reported in many of the cancers involving colon, breast, gastric, and lung. By this study, it is attempted to perform an in silico screening of natural
anticancer compounds of Indian origin with PPARγ ligand binding domain (LBD). The potential anticancer leads ranked in this study will also exert
an additional advantage of PPARγ activity modulation. As PPARγ is also an important nuclear hormone receptor that modulates transcriptional
regulation of lipid and glucose homeostasis and also a key target for many of the anti-diabetic medications, the compounds ranked by this study will
also be utilized for other related therapeutic effects.
Methods: This study features in silico screening of compounds from Indian Plant Anticancer compounds database against PPARγ LBD main performed
Schrodinger glide virtual screening and docking module to delineate potential PPARγ agonists. Finally, the most potential lead was also subjected to
molecular dynamics simulation to infer the stability of complex formation.
Results: The results reveal that majority of the top ranking compounds that interact with LBD was found to be flavonoids, and all these compounds
were found to interact with key residues involved in PPARγ agonist interactions.
Conclusion: The leads from this study would be helpful in better understanding of the potential of naturally occurring anticancer compounds of
Indian origin toward targeting PPARγ.
Keywords: Peroxisome proliferator-activated receptor-gamma, Agonists, Docking, Natural compounds, Anticancer.


Author Biographies

Hemanth Gurula, VRR Institute of Biomedical Science (Affiliated to University of Madras)

Research Scholar
Department of Biochemistry

Tholcopiyan Loganathan, VRR Institute of Biomedical Science (Affiliated to University of Madras)

Research Scholar
Department of Biochemistry

Yaongamphi Vashum, VRR Institute of Biomedical Science (Affiliated to University of Madras)

Research Scholar
Department of Biochemistry

Sudha Pannerselvam, VRR Institute of Biomedical Science (Affiliated to University of Madras)

Research Scholar
Department of Biochemistry

Umashankar Vetrivel, Vision Research Foundation, Sankara Nethralaya

Department of Bioinformatics

Shila Samuel, VRR Institute of Biomedical Science (Affiliated to University of Madras)

Head & Research Scientist
Department of Biochemistry



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How to Cite

Gurula, H., T. Loganathan, Y. Vashum, S. Pannerselvam, U. Vetrivel, and S. Samuel. “IN SILICO SCREENING OF POTENT PPARGAMMA AGONISTS AMONG NATURAL ANTICANCER COMPOUNDS OF INDIAN ORIGIN”. Asian Journal of Pharmaceutical and Clinical Research, vol. 9, no. 4, July 2016, pp. 320-4,



Original Article(s)