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...

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 Antibacterial Activity of Amidodithiophosphonato Nickel(II) Complexes: An Experimental and Theoretical Approach

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2052 ◽  
Author(s):  
Enrico Podda ◽  
Massimiliano Arca ◽  
Giulia Atzeni ◽  
Simon J. Coles ◽  
Antonella Ibba ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Nickel Complexes ◽  
Functional Theory ◽  
Gram Negative

The reactions of 2,4-bis(4-methoxyphenyl)-1,3-dithio-2,4-diphosphetane-2,4-disulfide (Lawesson’s Reagent, LR) with benzylamine (BzNH2) and 4-phenylbutylamine (PhBuNH2) yield benzylammonium P-(4-methoxyphenyl)-N-benzyl-amidodithiophosphonate (BzNH3)(BzNH-adtp) and 4-phenylbutylammonium P-(4-methoxyphenyl)-N-(4-phenylbutyl)-amidodithiophosphonate (PhBuNH3)(PhBuNH-adtp). The relevant nickel complexes [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] and the corresponding hydrolysed derivatives (BzNH3)2[Ni(dtp)2] and (PhBuNH3)2[Ni(dtp)2] were prepared and fully characterized. The antimicrobial activity of the aforementioned amidodithiophosphonates against a set of Gram-positive and Gram-negative pathogen bacteria was evaluated, and [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] showed antiproliferative activity towards Staphylococcus aureus and Staphylococcus haemolyticus strains. density functional theory (DFT) calculations were performed to shed some light on the activity of reported compounds related to their tendency towards P–N bond cleavage.

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
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