Design, synthesis, anticancer screening, docking studies and in silico ADME prediction of some β-carboline derivatives

2018 ◽  
Vol 10 (10) ◽  
pp. 1159-1175 ◽  
Author(s):  
Mohamed A Abdelsalam ◽  
Omaima M AboulWafa ◽  
El-Sayed A M Badawey ◽  
Mai S El-Shoukrofy ◽  
Mostafa M El-Miligy ◽  
...  
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
Design Synthesis ◽  
Adme Prediction ◽  
In Silico Adme Prediction

scholarly journals Design, synthesis, biological assessment and in silico ADME prediction of new 2-(4-(methylsulfonyl) phenyl) benzimidazoles as selective cyclooxygenase-2 inhibitors

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27659-27673
Author(s):  
Mohamed A. S. Badawy ◽  
Eman K. A. Abdelall ◽  
EL-Shaymaa EL-Nahass ◽  
Khaled R. A. Abdellatif ◽  
Hamdy M. Abdel-Rahman
Keyword(s):  
In Silico ◽  
Cyclooxygenase 2 ◽  
Biological Assessment ◽  
Benzimidazole Derivatives ◽  
Design Synthesis ◽  
Adme Prediction ◽  
In Silico Adme Prediction ◽  
Cyclooxygenase 2 Inhibitors

A novel series of benzimidazole derivatives wherein 4-(methylsulfonyl) phenyl pharmacophore attached via its C-2 position was designed and synthesized.

In Vitro and In Silico ADME Prediction

2018 ◽  
pp. 301-330
Author(s):  
Angela Effinger ◽  
Caitriona M. O’Driscoll ◽  
Mark McAllister ◽  
Nikoletta Fotaki
Keyword(s):  
In Silico ◽  
Adme Prediction ◽  
In Silico Adme Prediction

scholarly journals Synthesis, Characterization, in vitro Antimicrobial Evaluation and in silico Molecular Docking and ADME Prediction of 4-Chlorophenyl Furfuran Derivatives bearing Pyrazole Moieties

2020 ◽  
Vol 32 (6) ◽  
pp. 1482-1490
Author(s):  
Manju Mathew ◽  
Raja Chinnamanayakar ◽  
Ezhilarasi Muthuvel Ramanathan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Adme Prediction ◽  
Antimicrobial Studies ◽  
In Silico Molecular Docking

A series of 1-(5-(5-(4-chlorophenyl)furan-2-yl)-4,5-dihyropyrazol-1-yl ethanone (5a-h) was synthesized through E-(3-(5-(4-chloro-phenyl)furan-2-yl)-1-phenylprop-2-en-1-one (3a-h) with hydrazine monohydrate and sodium acetate. Totally, eight compounds were synthesized and their structures were elucidated by infrared, 1H & 13C NMR, elemental analysis, antimicrobial studies, in silico molecular docking studies and also in silico ADME prediction. Antimicrobial studies of the synthesized compounds showed good to moderate activity against the all the stains compared with standard drugs. in silico Molecular docking study was carried out using bacterial protein and BC protein. Synthesized compounds (5a-h) showed good docking score compared with ciprofloxacin. Antimicrobial study was carried out for 4-chlorophenyl furfuran pyrazole derivatives (5a-h). The results of assessment of toxicities, drug likeness and drug score profiles of compounds (5a-j) are promising

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