Dual Effects of Vanadium: Toxicity Analysis in Developing Therapeutic Lead-Ups

2016 ◽  
pp. 337-354 ◽  
Author(s):  
Rituparna Ghosh ◽  
Samudra Banik
Keyword(s):  
Toxicity Analysis ◽  
Vanadium Toxicity

Design of potential IKK-β inhibitors using molecular docking and molecular dynamics techniques for their anti-cancer potential

2020 ◽  
Vol 16 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Iftikar Hussain ◽  
Bolin Kumar Konwar ◽  
Ramesh Chandra Deka ◽  
Chingakham Brajakishor Singh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Md Simulation ◽  
Inflammatory Diseases ◽  
Binding Free Energy ◽  
Anti Cancer ◽  
Dietary Phytochemicals ◽  
Toxicity Analysis ◽  
The Stability ◽  
Stable Trajectory

Aim and Objective: To evaluate a set of seventy phytochemicals for their potential ability to bind the inhibitor of nuclear factor kappaB kinase beta (IKK-β) which is a prime target for cancer and inflammatory diseases. Materials and Methods: Seventy phytochemicals were screened against IKK-β enzyme using DFT-based molecular docking technique and the top docking hits were carried forward for molecular dynamics (MD) simulation protocols. The adme-toxicity analysis was also carried out for the top docking hits. Results: Sesamin, matairesinol and resveratrol were found to be the top docking hits with a total score of -413 kJ/mol, -398.11 kJ/mol and 266.73 kJ/mol respectively. Glu100 and Gly102 were found to be the most common interacting residues. The result from MD simulation observed a stable trajectory with a binding free energy of -107.62 kJ/mol for matairesinol, -120.37 kJ/mol for sesamin and -40.56 kJ/mol for resveratrol. The DFT calculation revealed the stability of the compounds. The ADME-Toxicity prediction observed that these compounds fall within the permissible area of Boiled-Egg and it does not violate any rule for pharmacological criteria, drug-likeness etc. Conclusion: The study interprets that dietary phytochemicals are potent inhibitors of IKK-β enzyme with favourable binding affinity and less toxic effects. In fact, there is a gradual rise in the use of plant-derived molecules because of its lesser side effects compared to chemotherapy. The study has also provided an insight by which the phytochemicals inhibited the IKK-β enzyme. The investigation would also provide in understanding the inhibitory mode of certain dietary phytochemicals in treating cancer.

scholarly journals Synthesis, Characterization and Toxicity Analysis of Some Mn(II), Co(II), Ni(II) and Cu(II) Complexes with N-p-Nitrobenzoyl-a-phenylalanine

2015 ◽  
Vol 27 (12) ◽  
pp. 4510-4516
Author(s):  
C. Rosca ◽  
V. Sunel ◽  
M. Cretu ◽  
C. Mita ◽  
N. Apostolescu ◽  
...  
Keyword(s):  
Toxicity Analysis

scholarly journals Effect of Pseudomonas moorei KB4 Cells’ Immobilisation on Their Degradation Potential and Tolerance towards Paracetamol

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 820
Author(s):  
Robert Surma ◽  
Danuta Wojcieszyńska ◽  
Jagna Karcz ◽  
Urszula Guzik
Keyword(s):  
Protective Effect ◽  
Kinetic Parameters ◽  
Toxicity Assessment ◽  
Bacterial Cells ◽  
Low Concentrations ◽  
Toxicity Analysis ◽  
Immobilised Cells ◽  
Degradation Activity ◽  
High Concentrations ◽  
The Hill

Pseudomonas moorei KB4 is capable of degrading paracetamol, but high concentrations of this drug may cause an accumulation of toxic metabolites. It is known that immobilisation can have a protective effect on bacterial cells; therefore, the toxicity and degradation rate of paracetamol by the immobilised strain KB4 were assessed. Strain KB4 was immobilised on a plant sponge. A toxicity assessment was performed by measuring the concentration of ATP using the colony-forming unit (CFU) method. The kinetic parameters of paracetamol degradation were estimated using the Hill equation. Toxicity analysis showed a protective effect of the carrier at low concentrations of paracetamol. Moreover, a pronounced phenomenon of hormesis was observed in the immobilised systems. The obtained kinetic parameters and the course of the kinetic curves clearly indicate a decrease in the degradation activity of cells after their immobilisation. There was a delay in degradation in the systems with free cells without glucose and immobilised cells with glucose. However, it was demonstrated that the immobilised systems can degrade at least ten succeeding cycles of 20 mg/L paracetamol degradation. The obtained results indicate that the immobilised strain may become a useful tool in the process of paracetamol degradation.

Toxicity analysis of surface water in the Lower Don basin in Rostov-on-Don City by long-term bioassay data

2015 ◽  
Vol 42 (1) ◽  
pp. 70-77
Author(s):  
E. N. Bakaeva ◽  
A. M. Nikanorov ◽  
N. A. Ignatova
Keyword(s):  
Surface Water ◽  
Toxicity Analysis ◽  
Bioassay Data

Photodegradation applied to the treatment of phenol and derived substances catalyzed by TiO2/BiPO4 and biological toxicity analysis

2015 ◽  
Vol 24 (7) ◽  
pp. 6002-6012 ◽  
Author(s):  
Léa Elias Mendes Carneiro Zaidan ◽  
Renata Vitória de Lima Sales ◽  
Júlia Barbosa de Almeida Salgado ◽  
Ana Maria Ribeiro Bastos da Silva ◽  
Daniella Carla Napoleão ◽  
...  
Keyword(s):  
Biological Toxicity ◽  
Toxicity Analysis
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