Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms
| Autor: | Sunday Adewale Akintelu, Banjo Semire, M. D. Adeoye, Akintomiwa O. Esan, Emmanuel Ayodele Soetan, Babatunde Olasupo Sabitu, Olubunmi Modupe Josiah, Dayo Felix Latona, Abel Kolawole Oyebamiji |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
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 |
| Zdroj: | Data in Brief, Vol 38, Iss, Pp 107441-(2021) Data in Brief |
| ISSN: | 2352-3409 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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