Bioorganic & medicinal chemistry

Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads

M Habash, MO Taha

Index: Habash, Maha; Taha, Mutasem O. Bioorganic and Medicinal Chemistry, 2011 , vol. 19, # 16 p. 4746 - 4771

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Citation Number: 11

Abstract

Glycogen phosphorylase (GP) is a valid anti-diabetic target. Accordingly, we applied a drug discovery workflow to unveil novel inhibitory GP leads via combining pharmacophore modeling, QSAR analysis and in silico screening, followed by synthetic exploration of active hits. Virtual screening identified six low micromolar inhibitory leads from the National Cancer Institute (NCI) list of compounds. The most potent hits exhibited anti-GP IC50 values of 3.2 ...