Identification of new pyridinium ionic liquids tagged with Schiff bases: Design, synthesis, in silico ADMET predictions and biological evaluations

2018 ◽  
Vol 264 ◽  
pp. 367-374 ◽  
Author(s):  
Nadjet Rezki ◽  
Salsabeel A. Al-Sodies ◽  
Mouslim Messali ◽  
Sanaa K. Bardaweel ◽  
Pramod K. Sahu ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Schiff Bases ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Admet

Design, synthesis, molecular docking, in silico ADMET profile and anticancer evaluations of sulfonamide endowed with hydrazone-coupled derivatives as VEGFR-2 inhibitors

2021 ◽  
Vol 108 ◽  
pp. 104669
Author(s):  
Asmaa M Sayed ◽  
Fatma A. Taher ◽  
Mohammad R.K. Abdel-Samad ◽  
Mohamed S.A. El-Gaby ◽  
Khaled El‐Adl ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Design Synthesis ◽  
In Silico Admet

scholarly journals Design, Sustainable Synthesis, Characterization, Antimicrobial Evaluation and in silico ADMET Prediction of New Functionalized Imidazolium Based Ionic Liquids

2020 ◽  
Vol 32 (8) ◽  
pp. 1972-1980
Author(s):  
Anas R. Al Johani ◽  
Saud M. Almutairi ◽  
Wael S. El-Sayed ◽  
Pramod K. Sahu ◽  
Praveen K. Sahu ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
In Silico ◽  
Phenyl Group ◽  
Antimicrobial Activities ◽  
Spectral Techniques ◽  
In Silico Admet ◽  
Antimicrobial Evaluation ◽  
Ft Ir

A series of sixteen new ionic liquids (ILs) bearing imidazolium moiety were designed and synthesized under sustainable and green conditions which were confirmed by analytical and spectral techniques using 1H- & 13C-NMR, FT-IR, mass and elemental analysis. A panel of clinically isolated strains was used for in vitro inhibitory antimicrobial activities screening of synthesized ionic liquids. The results of antimicrobial assay showed that some of synthesized ionic liquids showed moderate to good activity. Among these ILs, ionic liquids 3, 4 and 5 (bearing alkyl chain with a phenyl group) significantly inhibited cell growth of strains. In this regard, these ionic liquids considered as promising antibacterial agents when compared with standard antibiotics. By encouraging in vitro antimicrobial screening, in silico ADMET evaluation has been performed and found excellent pharmacokinetic, bioavailability and toxicity profiles. Synthesized ionic liquids has found to be safe and non-toxic according to calculated in vivo computed LD50 values (2.49-2.80 mg/kg) for rat acute toxicity.

Design, synthesis, in silico ADMET profile and GABA‐A docking of novel phthalazines as potent anticonvulsants

2019 ◽  
Vol 352 (5) ◽  
pp. 1800387 ◽  
Author(s):  
Abdel‐Ghany A. El‐Helby ◽  
Rezk R. A. Ayyad ◽  
Mohamed F. Zayed ◽  
Hamada S. Abulkhair ◽  
Hazem Elkady ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
Gaba A ◽  
In Silico Admet

[1,2,4]Triazolo[4,3-a]quinoxaline and [1,2,4]triazolo[4,3-a]quinoxaline-1-thiol-derived DNA intercalators: design, synthesis, molecular docking, in silico ADMET profiles and anti-proliferative evaluations

2021 ◽  
Author(s):  
Khaled El-Adl ◽  
Abdel-Ghany A. El-Helby ◽  
Helmy Sakr ◽  
Alaa Elwan
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
In Silico ◽  
Dna Intercalation ◽  
Design Synthesis ◽  
Dna Intercalators ◽  
In Silico Admet ◽  
Quinoxaline Derivatives ◽  
Hct 116 ◽  
Mcf 7

In view of their DNA intercalation activities as anticancer agents, 17 novel [1,2,4]triazolo[4,3-a]quinoxaline derivatives have been designed, synthesized and evaluated against HepG2, HCT-116 and MCF-7 cells.

Design, synthesis, in-silico and in-vitro evaluation of di-cationic pyridinium ionic liquids as potential anticancer scaffolds

2018 ◽  
Vol 265 ◽  
pp. 428-441 ◽  
Author(s):  
Nadjet Rezki ◽  
Mouslim Messali ◽  
Salsabeel A. Al-Sodies ◽  
Arshi Naqvi ◽  
Sanaa K. Bardaweel ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
In Silico ◽  
Design Synthesis ◽  
In Vitro Evaluation

scholarly journals Antibacterial Evaluation, In Silico Characters and Molecular Docking of Schiff Bases Derived from 5-aminopyrazoles

Molecules ◽  
2019 ◽  
Vol 24 (17) ◽  
pp. 3130 ◽  
Author(s):  
Ashraf Hassan ◽  
Ahmed Askar ◽  
Eman Nossier ◽  
Ahmed Naglah ◽  
Gaber Moustafa ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Antibacterial Properties ◽  
Docking Study ◽  
Resistant Bacteria ◽  
Molecular Docking Study ◽  
Lipinski’S Rule ◽  
In Silico Admet

A series of Schiff bases 14–25 were designed and synthesized for evaluation of their antibacterial properties against multi-drug resistant bacteria (MDRB). The antibacterial activities of Schiff bases 14–25 showed that most of the synthesized compounds displayed a significant antibacterial activity. Assessment of in silico ADMET properties (absorption, distribution, metabolism, excretion and toxicity) of Schiff bases illustrates that all derivatives showed agreement to the Lipinski’s rule of five. Further enzymatic assay aided by molecular docking study demonstrated that compound 18 is a potent inhibitor of staphylococcus aureus DNA gyrase and dihydrofolate reductase kinases. This study could be valuable in the discovery of new potent antimicrobial agents.

Sign in / Sign up

Export Citation Format

Share Document