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Title: Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors
Authors: Adawara, Samuel Ndaghiya
Participants: Shallangwa, Gideon Adamu
Mamza, Paul Andrew
Abdulkadir, Ibrahim
Abdulkadir, Ibrahim
Issue Date: 2022
Series/Report no.: Bulletin of the National Research Centre, Volume 46 (2022), Article number: 65
Abstract: Dengue virus (DENV) infection is spreading rapidly, especially in the subtropical and tropical regions, placing a huge percentage of the global population at risk and causing repeated outbreaks. DENV protease inhibition has been suggested as a viable therapeutic strategy. Using a computer-aided design approach and the structure-based drug design approach, ten 1, 2, 4-oxadiazole derivatives were designed based on the lead template (34) from our prior study. The design involved the substitution at the phenyl pharmacophore of the lead with methylamine, hydroxyl, and methoxy groups. To compare the anti-DENV efficacy of the optimized designed compounds to the template and other DENV referenced inhibitors targeting the NS-5 protease (PDB ID: 5K5M), they were docked with the DENV NS-5 protease. In silico, ADME characteristics and drug-likeness were also assessed for the compounds.
ISSN: 2522-8307
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