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2 results on '"Olubunmi Modupe Josiah"'

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

Author

Abel Kolawole Oyebamiji, Olubunmi Modupe Josiah, Sunday Adewale Akintelu, Moriam Dasola Adeoye, Babatunde Olasupo Sabitu, Dayo Felix Latona, Akintomiwa O. Esan, Emmanuel Ayodele Soetan, and Banjo Semire

Subjects
2-(quinoline-4-yloxy)acetamide, Tuberculosis, QSAR, DFT, Docking, ADMET, Computer applications to medicine. Medical informatics, R858-859.7, Science (General), Q1-390
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.

Published
2021
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2. Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms

Author

Sunday Adewale Akintelu, Banjo Semire, M. D. Adeoye, Akintomiwa O. Esan, Emmanuel Ayodele Soetan, Babatunde Olasupo Sabitu, Olubunmi Modupe Josiah, Dayo Felix Latona, and Abel Kolawole Oyebamiji

Subjects
Quantitative structure–activity relationship, Multidisciplinary, Science (General), biology, Chemistry, Stereochemistry, QSAR, In silico, Computer applications to medicine. Medical informatics, Protein Data Bank (RCSB PDB), R858-859.7, AutoDock, biology.organism_classification, DFT, Docking, Mycobacterium tuberculosis, chemistry.chemical_compound, Q1-390, ADMET, Docking (molecular), 2-(quinoline-4-yloxy)acetamide, Tuberculosis, Acetamide, Discovery Studio, Data Article
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.

Published
2021

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