Pharmacophore Mapping of Flavone Derivatives for Aromatase Inhibiton
Abstract
The study explores the structural requirements of flavones for inhibition of aromatase activity. The QSAR analysis generates the model (R2=0.944) that shows the importance of flavone ring and with molecular lipophilicity. Presence of additional aromatic ring and m-hydroxy substitution on that ring increases inhibitory activity. Space modeling study (R=0.941) further adjudged the presence of hydrogen bond acceptor, hydrophobic and aromatic ring and critical distance among features for the inhibitory activity.
The study explores the structural requirements of flavones for inhibition of aromatase activity. The QSAR analysis generates the model (R2=0.944) that shows the importance of flavone ring and with molecular lipophilicity. Presence of additional aromatic ring and m-hydroxy substitution on that ring increases inhibitory activity. Space modeling study (R=0.941) further adjudged the presence of hydrogen bond acceptor, hydrophobic and aromatic ring and critical distance among features for the inhibitory activity.
