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