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- W3204534648 abstract "The continuous havoc wrecked by tuberculosis among humans worldwide remains colossal. In this work, twenty-one (21) 2-(quinoline-4-yloxy)acetamide analogues were observed against Mycobacterium tuberculosis catalase-peroxidase (This enzyme shields bacteria from poisonous drug-like molecules) (PDB ID: 1sj2) using density functional theory method, QSAR study using material studio software and docking method via PyMol, AutoDock Tool, AutoDock Vina and Discovery studio 2017 as well as ADMET study via admetSAR2. Twelve descriptors were obtained from the optimized compounds which were used to develop valid QSAR model. More so, the binding affinity between 2-(quinoline-4-yloxy)acetamide analogues and Mycobacterium tuberculosis catalase-peroxidase (PDB ID: 1sj2) via docking method were reported. ADMET properties of some selected compounds were also examined." @default.
- W3204534648 created "2021-10-11" @default.
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- W3204534648 date "2021-10-01" @default.
- W3204534648 modified "2023-10-14" @default.
- W3204534648 title "Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms" @default.
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- W3204534648 doi "https://doi.org/10.1016/j.dib.2021.107441" @default.
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