Pharmacophore Modeling and 3D QSAR analysis of flavonoids and congeners active against A549 cell line

  • Sudhan Debnath Department of Chemistry, M.B.B. College, Agartala – 799 004, India
  • Utpal Ch. De Department of Chemistry, Tripura University, Suryamaninagar – 799 022, India
  • Debanjan Sen BIPS, Kalyani, W.B, India
  • Biswanath Dinda Department of Chemistry, Tripura University, Suryamaninagar – 799 022, India

Abstract

In our present study we have developed a ligand based 3D QSAR of 27 flavonoids and congeners active against human lung cancer cell line (A549) using the Phase module of Schrödinger suit. A five feature pharmacophore (AAARR) hypothesis yielded a statistically significant 3D-QSAR model having r2 = 0.9058, q2 = 0.6545, Pearson R = 0.8223, RMSD = 0.373 and r2pred = 0.65512. The results of this pharmacophore based 3D-QSAR model gives a structural insight of selected flavonoids and congeners as A549 inhibitors which will provide guidance for the potential anti lung cancer drug design.

Keywords: Pharmacophore, 3D QSAR, flavonoid, cytotoxicity

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Published
2012-04-25
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How to Cite
Sudhan Debnath, Utpal Ch. De, Debanjan Sen, & Biswanath Dinda. (2012). Pharmacophore Modeling and 3D QSAR analysis of flavonoids and congeners active against A549 cell line. International Journal of Research in Pharmaceutical Sciences, 3(2), 206-214. Retrieved from https://pharmascope.org/index.php/ijrps/article/view/1022
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