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Updated: Jul 14, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
Computational studies reveal potential dolichyl-phosphate N-acetylglucosaminephosphotransferase inhibitors amidst
Akachukwu Ibezim1,2, Sochi Osigwe1, Philip Uzor1
1Department of Pharmaceutical and Medicinal, University of Nigeria, Nsukka, Nigeria.
Abstract:
Dolichyl-phosphate N-acetylglucosaminephosphotransferase (dpagt1) inhibition is reported to kill tumor cells whose growth progression requires increased branching of N-linked glycans. Available dpagt1 inhibitors are grossly limited and are faced with problems of heamolytic effect and aqueous solubility thereby necessitating the search for new, safe and effective dpagt1 inhibitors. We employed computational methods to screen a dataset of ∼1300 FDA approved drugs in order to obtain theoretical dpagt1 inhibitors which could be repurposed as chemotherapeutic drugs. Top six better performing drugs, binding affinity for dpagt1 at the range of -17.63 to -20.40 kcal/mol, than the reference ligand (tunicamycin; -14.86 kcal/mol) were obtained at the end of structure-based-pharmacophore- and virtual-screening and 'induced fit' docking calculations. Analysis of their binding poses identified essential pharmacophores involved in target-ligand complexation that could be targeted in chemical modification to develop more effective and safe dpagt1 inhibitors.Communicated by Ramaswamy H. Sarma.
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