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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

Article Details

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/ijrps/article/view/1022