Characterization of the binding mechanism and conformational changes of bovine serum albumin upon interaction with aluminum-maltol: a spectroscopic and molecular docking study

Metallomics ◽  
2019 ◽  
Vol 11 (10) ◽  
pp. 1625-1634 ◽  
Author(s):  
Dai Cheng ◽  
Xuerui Wang ◽  
Jinlei Tang ◽  
Xinyu Zhang ◽  
Chunling Wang ◽  
...  
Keyword(s):  
Drinking Water ◽  
Molecular Docking ◽  
Conformational Changes ◽  
Human Exposure ◽  
Health Hazard ◽  
Docking Study ◽  
Human Beings ◽  
Binding Mechanism ◽  
Molecular Docking Study

The widespread use of aluminum in the treatment of drinking water, food, agriculture and pharmaceuticals has greatly increased the risk of human exposure to excess aluminum, which is a serious health hazard to human beings.

scholarly journals New Methionine-based P-toluenesulphonamoyl Carboxamide Derivatives as Antimicrobial and Antioxidant Agents: Design, Synthesis and Molecular Docking

2019 ◽  
pp. 1-12 ◽  
Author(s):  
Melford Chuka Egbujor ◽  
Uchechukwu Chris Okoro
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Docking Study ◽  
Industrial Chemistry ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Antioxidant Agents ◽  
Ic50 Values ◽  
Brain Barriers

Aim: The reported emergence of drug resistant microbes and the prevalence of oxidative stress related diseases prompted the need for the development of new antimicrobial and antioxidant agents. The synthesis of methione-based sulphonamoyl carboxamides bearing aniline, pyridine and pyrimidine pharmacophores is reported. Place and duration: Department of Industrial Chemistry, Renaissance University, Ugbawka, Enugu, 2018.  Methodology: The p-toluenesulphonyl chloride reaction with methionine gave compound 3a which was acylated to afford compound 3b. Further chlorination and aminolysis of compound 3b gave the carboxamide (3c). Nickel catalysed reaction of the carboxamide with aryl/heteroaryl halides afforded compounds 3d-f in excellent yields. Characterization of compounds was done using H1-NMR, C13-NMR, FTIR and elemental analysis. Their antimicrobial, antioxidant activity and molecular docking were determined. Results: Compounds 3a and 3e had the best antimicrobial activity with minimum inhibitory concentration (MIC) in the range of 0.6 – 0.9mg/ml and the highest antioxidant percentage inhibition (93.53% and 93.28% at 200µg/ml respectively) comparable with ascorbic acid (96.83% at 200µg/ml) and also the best IC50 values of 1.031 and 1.051µg/ml. The molecular docking study, revealed that compounds 3a (TPSA = 83.47 Å2) could permeate blood-brain barriers. Compound 3e (-11.14 kcal/mol) had a better in silico antibacterial activity than penicillin (-10.89 kcal/mol) while compound 3a (-14.90kcal/mol) had a better antioxidant activity than α-tocopherol (-14.82 kcal/mol). Conclusion: All the synthesized compounds were confirmed to be likely drugs and potential antimicrobial and antioxidant, agents.

EVALUATION OF IN-SILICO ANTICANCER POTENTIAL OF PYRETHROIDS: A COMPARATIVE MOLECULAR DOCKING STUDY

2015 ◽  
Author(s):  
Manik Ghosh ◽  
Kamal Kant ◽  
Anoop Kumar ◽  
Padma Behera ◽  
Naresh Rangra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Molecular Docking Study
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