Publications

Featured are our most recent publications to bring you on our journey to developing better compounds for neurogenerative diseases!

Structure-based computer-aided drug design to identify potential lead molecules for Asparaginyl Endopeptidase inhibitors

We observed six molecules which occupy the active site of the b-helix (b1, b3, and b4) of the S1 pocket and additional binding sites in a1 and b5, suggesting its suitability as a potential candidate for drug discovery against Asparaginyl Endopeptidase.

Discovery of novel small molecule Asparaginyl endopeptidase inhibitors via dual approach-based virtual screening and molecular simulation studies

We focused on screening, available small molecule databases for potential interactions with the active binding sites within the AEP binding pocket for inhibiting its proteolytic activity and restoring neuronal damage.

Dual PPAR delta/gamma agonists offer therapeutic potential for Alzheimer’s disease

We used an in-silico approach to design and develop compound AU9, a novel PPAR δ/γ dual agonist. AU9 was designed to avoid interactions with tyrosine-473 residue in the PPAR activation function 2 (AF2) ligand binding domain.