Designing of diamino based esterases inhibitors; synthesis, characterization, density functional theory and molecular modeling

2019 ◽  
Vol 1195 ◽  
pp. 712-722 ◽  
Author(s):  
Muhammad Asam Raza ◽  
Kiran Fatima ◽  
Zenab Saqib ◽  
Jan K. Maurin ◽  
Armand Budzianowski
Keyword(s):  
Density Functional Theory ◽  
Molecular Modeling ◽  
Density Functional ◽  
Functional Theory

scholarly journals Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Carbon ◽  
2019 ◽  
Vol 143 ◽  
pp. 786-792 ◽  
Author(s):  
Hao Xu ◽  
Grigorii Drozdov ◽  
Ben Hourahine ◽  
Jin Gyu Park ◽  
Rebekah Sweat ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Molecular Modeling ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory

Density functional theory molecular modeling and antimicrobial behaviour of selected 1,2,3,4,5,6,7,8-octahydroacridine-N(10)-oxides

2017 ◽  
Vol 1144 ◽  
pp. 14-23 ◽  
Author(s):  
Maria Marinescu ◽  
Ludmila Otilia Cinteza ◽  
George Iuliu Marton ◽  
Luminita Gabriela Marutescu ◽  
Mariana-Carmen Chifiriuc ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Modeling ◽  
Density Functional ◽  
Functional Theory

Molecular Modeling, Density Functional Theory, ADME Prediction and Antimicrobial Activity Studies of 2-(substituted)oxazolo[4,5-b]pyridine Derivatives

2021 ◽  
Author(s):  
Ismail Celik ◽  
Meryem Erol ◽  
Gulcan Kuyucuklu
Keyword(s):  
Density Functional Theory ◽  
Antimicrobial Activity ◽  
Molecular Modeling ◽  
Density Functional ◽  
Antimicrobial Activities ◽  
Drug Resistant ◽  
Pyridine Derivatives ◽  
Functional Theory ◽  
Adme Prediction ◽  
Microdilution Method

In this study, the antimicrobial activities of previously synthesized 2-(substituted)oxazolo[4,5-b]pyridine derivatives on six bacteria, their twelve drug-resistant isolates, one fungus and two drug-resistant isolates were investigated by microdilution method. P6...

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