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

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:...

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Autores principales: Oyebamiji, Abel Kolawole, Josiah, Olubunmi Modupe, Akintelu, Sunday Adewale, Adeoye, Moriam Dasola, Sabitu, Babatunde Olasupo, Latona, Dayo Felix, Esan, Akintomiwa O., Soetan, Emmanuel Ayodele, Semire, Banjo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8511800/
https://www.ncbi.nlm.nih.gov/pubmed/34692949
http://dx.doi.org/10.1016/j.dib.2021.107441
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author Oyebamiji, Abel Kolawole
Josiah, Olubunmi Modupe
Akintelu, Sunday Adewale
Adeoye, Moriam Dasola
Sabitu, Babatunde Olasupo
Latona, Dayo Felix
Esan, Akintomiwa O.
Soetan, Emmanuel Ayodele
Semire, Banjo
author_facet Oyebamiji, Abel Kolawole
Josiah, Olubunmi Modupe
Akintelu, Sunday Adewale
Adeoye, Moriam Dasola
Sabitu, Babatunde Olasupo
Latona, Dayo Felix
Esan, Akintomiwa O.
Soetan, Emmanuel Ayodele
Semire, Banjo
author_sort Oyebamiji, Abel Kolawole
collection PubMed
description 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.
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spelling pubmed-85118002021-10-21 Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms Oyebamiji, Abel Kolawole Josiah, Olubunmi Modupe Akintelu, Sunday Adewale Adeoye, Moriam Dasola Sabitu, Babatunde Olasupo Latona, Dayo Felix Esan, Akintomiwa O. Soetan, Emmanuel Ayodele Semire, Banjo Data Brief Data Article 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. Elsevier 2021-10-01 /pmc/articles/PMC8511800/ /pubmed/34692949 http://dx.doi.org/10.1016/j.dib.2021.107441 Text en © 2021 The Author(s). Published by Elsevier Inc. https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Oyebamiji, Abel Kolawole
Josiah, Olubunmi Modupe
Akintelu, Sunday Adewale
Adeoye, Moriam Dasola
Sabitu, Babatunde Olasupo
Latona, Dayo Felix
Esan, Akintomiwa O.
Soetan, Emmanuel Ayodele
Semire, Banjo
Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
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
title_full Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
title_fullStr Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
title_full_unstemmed Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
title_short Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
title_sort dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8511800/
https://www.ncbi.nlm.nih.gov/pubmed/34692949
http://dx.doi.org/10.1016/j.dib.2021.107441
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