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.
ABSTRACT
BACKGROUND: This study investigates the protective role of polyphenolic-rich extract from Sorghum bicolor against diethylnitrosamine (DEN)-induced redox imbalance in rat microsomes. METHODS: Reactive oxygen species (ROS) scavenging potentials of the polyphenolic extract from S. bicolor (0.2-1.0 mg/mL) was investigated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical, superoxide ion, hydrogen peroxide, hydroxyl radical, and ferric ion reducing system. The detoxification of ROS was evaluated in DEN-induced redox imbalance in rat microsomes. RESULTS: Sorghum bicolor polyphenolic extract at 1.0 mg/mL scavenged the DPPH, superoxide ion, hydrogen peroxide, and hydroxyl radical at 75%, 76%, 79%, and 81%, respectively; it also reduced ferric ion significantly. The polyphenolic extract significantly (p<0.05) attenuated DEN-mediated decrease in the activities of ROS detoxifying enzymes (superoxide dismutase, catalase, glutathione peroxidase and reductase, and glucose-6-phosphate dehydrogenase). The concentrations of malondialdehyde, conjugated dienes, lipid hydroperoxide, protein carbonyl, and percentage DNA fragmentation in DEN-treated microsomes were significantly reduced by the polyphenolic extract. CONCLUSIONS: The results of the present study indicated that S. bicolor polyphenolic extract possessed in vitro antioxidant activity and protected microsomes from DEN-mediated oxidative stress by scavenging free radicals and ROS scavenger and inducer of ROS detoxifying enzymes.
