De novo design and pharmacophore prediction of AADC (aromatic L-amino acid decarboxylase) inhibitors
by J. Jayanthi, V. Usha
International Journal of Medical Engineering and Informatics (IJMEI), Vol. 1, No. 1, 2008

Abstract: AADC (Aromatic L-amino acid decarboxylase) is a lyase enzyme. It is a well known potential drug target for neurological disorders. Selective AADC inhibitors are used in the treatment of neurological disorders such as Parkinson's. The aim of this work is to develop specific inhibitors, which may overcome the side effects that the existing inhibitors suffer from. In the light of these facts, AADC enzyme has been modelled and ligands have been generated from AADC enzyme with its known binding site using LUDI. Also, binding affinity of the ligand towards the enzyme has been enhanced. The number of ligands was selected based on the intermolecular h-bonds with receptor, polar surface area, molecular volume, Lipinski's rule of five and docking studies. Finally, pharmacophoric features present in the selected ligands were predicted.

Online publication date: Sun, 13-Jul-2008

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