Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms

Simple item page
dc.contributor.authorOyebamiji AK
dc.contributor.authorJosiah OM
dc.contributor.authorAkintelu SA
dc.contributor.authorAdeoye MD
dc.contributor.authorSabitu BO
dc.contributor.authorLatona DF
dc.contributor.authorEsan AO
dc.contributor.authorSoetan EA
dc.contributor.authorSemire B
dc.date.accessioned2022-07-28T19:33:10Z
dc.date.available2022-07-28T19:33:10Z
dc.date.issued2021
dc.descriptionData in Brief
dc.description.abstractThe 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.
dc.identifier.citation10.1016/j.dib.2021.107441
dc.identifier.issn2352-3409
dc.identifier.urihttps://nerd.ethesis.ng/handle/123456789/496
dc.language.isoen
dc.subject2-(quinoline-4-yloxy)acetamide
dc.subjectTuberculosis
dc.subjectQSAR
dc.subjectDFT
dc.subjectDocking
dc.subjectADMET
dc.titleDataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
dc.typeArticle
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Dataset-on-insightful-bio-evaluation-of-2--quinoline-4-yloxy-aceta_2021_Data.pdf
Size:
803.32 KB
Format:
Adobe Portable Document Format
Download
Collections
Journal Article