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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 AK 1 , Josiah OM 2 , Akintelu SA 3 , Adeoye MD 4 , Sabitu BO 5 , Latona DF 6 Show all authors , Esan AO 1 , Soetan EA 7 , Semire B 1

Affiliations 

  • 1 Department of Pure and Applied Chemistry, Computational Chemistry Research Laboratory, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria
  • 2 Department of Basic Sciences, Adeleke University, Ede, Osun State, Nigeria
  • 3 School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, China
  • 4 Department of Chemical Sciences, Fountain University, Osogbo, Nigeria
  • 5 National Agency for Food and Drug Administration and Control (NAFDAC), Abuja, Nigeria
  • 6 Department of Pure and Applied Chemistry, Osun State University, Osogbo, Nigeria
  • 7 Department of Pharmacology, College of Medicine, Bowen University, Iwo, Osun State, Nigeria
Data Brief, 2021 Oct;38:107441.
PMID: 34692949 DOI: 10.1016/j.dib.2021.107441

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.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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