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

Sudhan Debnath (1) , Utpal Ch. De (2) , Debanjan Sen (3) , Biswanath Dinda (4)
(1) Department of Chemistry, M.B.B. College, Agartala – 799 004, India, India ,
(2) Department of Chemistry, Tripura University, Suryamaninagar – 799 022, India, India ,
(3) BIPS, Kalyani, W.B, India, India ,
(4) Department of Chemistry, Tripura University, Suryamaninagar – 799 022, India, India

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Vol. 3 No. 2 (2012): Volume 3 Issue 2
Keywords:
    Pharmacophore, 3D QSAR, Flavonoid, Cytotoxicity
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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.

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Authors

Sudhan Debnath
Department of Chemistry, M.B.B. College, Agartala – 799 004, India
bcsdebnath@gmail.com (Primary Contact)
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
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://ijrps.com/home/article/view/3237
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