In present work, we have amalgamated computational methodologies viz. GUSAR, QSAR and molecular docking to identify pharmacophores and anti-pharmacophores for anti-inflammatory activity of some quinazoline derivatives. 1D, 2D and 3D descriptors were used for QSAR analysis. Lipophilicity and presence of halogen are the major factors that govern the anti-inflammatory activity. It was also observed that these compounds docked near the gate of COXs active site and might block the conversion of arachidonic acid to prostaglandin (PG) H2 at the active site of COXs. Further, we have carried out receptor based electrostatic analysis to confirm the electronic, steric and hydrophobic requirements for future modifications. The analyses provides substantial idea about the structural features responsible for their anti-inflammatory activity and provide guidelines for further modi?cations, with the aim of improving the activity and selectivity of designed drugs targeting COX-2 enzyme.
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