Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO2 transformation

2017 ◽  
Vol 396 ◽  
pp. 444-454 ◽  
Author(s):  
Ramasamy Shanmugam ◽  
Arunachalam Thamaraichelvan ◽  
Tharumeya Kuppusamy Ganesan ◽  
Balasubramanian Viswanathan
Keyword(s):  
Copper Atom ◽  
Computational Evaluation ◽  
Cluster Activity ◽  
Co2 Transformation

scholarly journals Substitution of copper atoms into defect-rich molybdenum sulfides and their electrocatalytic activity

2021 ◽  
Author(s):  
Zixing Wang ◽  
Harikishan Kannan ◽  
Tonghui Su ◽  
Jayashree Swaminathan ◽  
Sharmila N. Shirodkar ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Copper Atom ◽  
Analytical Methods ◽  
Electrocatalytic Activity ◽  
Molybdenum Sulfides

Colloidal technique was used to synthesize copper atom substituted molybdenum sulfides and used as a catalyst. The derived materials were characterized using several analytical methods and revalidated using DFT calculations.

scholarly journals Computational evaluation of potent 2-(1H-imidazol-2-yl) pyridine derivatives as potential V600E-BRAF inhibitors

2020 ◽  
Vol 21 (1) ◽  
Author(s):  
Abdullahi Bello Umar ◽  
Adamu Uzairu ◽  
Gideon Adamu Shallangwa ◽  
Sani Uba
Keyword(s):  
Kinase Inhibitors ◽  
Kinase Inhibitor ◽  
Acquired Resistance ◽  
Docking Studies ◽  
Major Protein ◽  
Pharmacological Properties ◽  
Braf Inhibitors ◽  
Protein Target ◽  
Computational Evaluation ◽  
Better Than

Abstract Background V600E-BRAF is a major protein target involved in various types of human cancers. However, the acquired resistance of the V600E-BRAF kinase to the vemurafenib and the side effects of other identified drugs initiate the search for efficient inhibitors. In the current paper, virtual docking screening combined with drug likeness and ADMET properties predictions were jointly applied to evaluate potent 2-(1H-imidazol-2-yl) pyridines as V600E-BRAF kinase inhibitors. Results Most of the studied compounds showed better docking scores and favorable interactions with theiV600E-BRAF target. Among the screened compounds, the two most potent (14 and 30) with good rerank scores (−124.079 and − 122.290) emerged as the most effective, and potent V600E-BRAF kinase inhibitors which performed better than vemurafenib (−116.174), an approved V600E-BRAF kinase inhibitor. Thus, the docking studies exhibited that these compounds have shown competing inhibition of V600E-BRAF kinase with vemurafenib at the active site and revealed better pharmacological properties based on Lipinski’s and Veber’s drug-likeness rules for oral bioavailability and ADMET properties. Conclusion The docking result, drug-likeness rules, and ADMET parameters identified compounds (14 and 30) as the best hits against V600E-BRAF kinase with better pharmacological properties. This suggests that these compounds may be developed as potent V600E-BRAF inhibitors.

Computational evaluation of microalgae biomass conversion to biodiesel

2021 ◽  
Author(s):  
Momir Milić ◽  
Biljana Petković ◽  
Abdellatif Selmi ◽  
Dalibor Petković ◽  
Kittisak Jermsittiparsert ◽  
...  
Keyword(s):  
Biomass Conversion ◽  
Computational Evaluation ◽  
Microalgae Biomass
Sign in / Sign up

Export Citation Format

Share Document