Ionic liquid mediated synthesis and molecular docking study of novel aromatic embedded Schiff bases as potent cholinesterase inhibitors

2014 ◽  
Vol 57 ◽  
pp. 162-168 ◽  
Author(s):  
Basma M. Abd Razik ◽  
Hasnah Osman ◽  
Alireza Basiri ◽  
Abdussalam Salhin ◽  
Yalda Kia ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Molecular Docking ◽  
Schiff Bases ◽  
Cholinesterase Inhibitors ◽  
Docking Study ◽  
Molecular Docking Study

scholarly journals Synthesis, Biological Evaluation and Molecular Docking Study of Hydrazone-Containing Pyridinium Salts as Cholinesterase Inhibitors

2016 ◽  
Vol 64 (9) ◽  
pp. 1281-1287 ◽  
Author(s):  
Sulunay Parlar ◽  
Gulsah Bayraktar ◽  
Ayse Hande Tarikogullari ◽  
Vildan Alptüzün ◽  
Ercin Erciyas
Keyword(s):  
Molecular Docking ◽  
Cholinesterase Inhibitors ◽  
Docking Study ◽  
Biological Evaluation ◽  
Pyridinium Salts ◽  
Molecular Docking Study

Facile synthesis of new N-sulfonamidyl-4-thiazolidinone derivatives and their biological evaluation

2016 ◽  
Vol 40 (4) ◽  
pp. 3047-3058 ◽  
Author(s):  
Dnyaneshwar D. Subhedar ◽  
Mubarak H. Shaikh ◽  
Firoz A. Kalam Khan ◽  
Jaiprakash N. Sangshetti ◽  
Vijay M. Khedkar ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Molecular Docking ◽  
Antioxidant Properties ◽  
Docking Study ◽  
Biological Evaluation ◽  
Facile Synthesis ◽  
Molecular Docking Study ◽  
One Pot

A one-pot three-component facile synthesis of N-sulfonamidyl-4-thiazolidinone derivatives using a [HDBU][HSO4] reusable ionic liquid was carried out, together with an investigation into their antifungal and antioxidant properties and a molecular docking study.

scholarly journals Discovery of New Schiff Bases Tethered Pyrazole Moiety: Design, Synthesis, Biological Evaluation, and Molecular Docking Study as Dual Targeting DHFR/DNA Gyrase Inhibitors with Immunomodulatory Activity

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2593 ◽  
Author(s):  
Ashraf S. Hassan ◽  
Ahmed A. Askar ◽  
Ahmed M. Naglah ◽  
Abdulrahman A. Almehizia ◽  
Ahmed Ragab
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Dihydrofolate Reductase ◽  
Enzyme Assay ◽  
Dna Gyrase ◽  
Docking Study ◽  
Biological Evaluation ◽  
Immunomodulatory Activity ◽  
Molecular Docking Study ◽  
Design Synthesis

A series of Bis-pyrazole Schiff bases (6a–d and 7a–d) and mono-pyrazole Schiff bases (8a–d and 9a–d) were designed and synthesized through the reaction of 5-aminopyrazoles 1a–d with aldehydes 2–5 using mild reaction condition with a good yield percentage. The chemical structure of newly formed Schiff bases tethered pyrazole core was confirmed based on spectral and experimental data. All the newly formed pyrazole Schiff bases were evaluated against eight pathogens (Gram-positive, Gram-negative, and fungi). The result exhibited that, most of them have good and broad activities. Among those, only six Schiff bases (6b, 7b, 7c, 8a, 8d, and 9b) displayed MIC values (0.97–62.5 µg/mL) compared to Tetracycline (15.62–62.5 µg/mL) and Amphotericin B (15.62–31.25 µg/mL), MBC values (1.94–87.5 µg/mL) and selectivity to tumor cell than normal cells. Immunomodulatory activities showed that the promising Schiff bases increase the immunomodulator effect of defense cell and the Schiff base 8a is the highest one by (Intra. killing activity = 136.5 ± 0.3%) having a pyrazole moiety as well as amide function (O=C-NH2) and piperidinyl core. Furthermore, the most potent one exhibited broad activity depending on both MIC and MBC values. Moreover, to study the mechanism of these pyrazole Schiff bases, two active Schiff bases 8a and 9b from six derivatives were introduced to study the enzyme assay as dihydrofolate reductase (DHFR) on E. coli organism and DNA gyrase with two different organisms, S. aureus and B. subtilis, to determine the inhibitory activities with lower values in the case of DNA gyrase (8a and 9b) or nearly as DHFR compound 9b, while pyrazole 8a showed excellent inhibitory against all enzyme assay. The molecular docking study against dihydrofolate reductase and DNA gyrase were performed to study the binding between active site in the pocket with the two Schiff bases (8a and 9b) that exhibited good binding affinity with different bond types as H-bonding, aren-aren, and arene-cation interaction as well as study the physicochemical and pharmacokinetic properties of the two active Schiff bases 8a and 9b.

Molecular Docking Study on Galantamine Derivatives as Cholinesterase Inhibitors

2015 ◽  
Vol 34 (6-7) ◽  
pp. 394-403 ◽  
Author(s):  
Mariyana Atanasova ◽  
Nikola Yordanov ◽  
Ivan Dimitrov ◽  
Strahil Berkov ◽  
Irini Doytchinova
Keyword(s):  
Molecular Docking ◽  
Cholinesterase Inhibitors ◽  
Docking Study ◽  
Molecular Docking Study

Enhancing photoresponse of ionic liquid–ZnO composite: Molecular docking study

2015 ◽  
Vol 220 ◽  
pp. 814-821 ◽  
Author(s):  
V. Thanikachalam ◽  
A. Arunpandiyan ◽  
C. Karunakaran ◽  
J. Jayabharathi
Keyword(s):  
Ionic Liquid ◽  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study

Ionic liquid-enabled synthesis, cholinesterase inhibitory activity, and molecular docking study of highly functionalized tetrasubstituted pyrrolidines

2018 ◽  
Vol 77 ◽  
pp. 263-268 ◽  
Author(s):  
Raju Suresh Kumar ◽  
Abdulrahman I. Almansour ◽  
Natarajan Arumugam ◽  
Dhaifeallah Mohammed Qaide Althomili ◽  
Mohammed Altaf ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Cholinesterase Inhibitory Activity

Molecular Docking Study of Active Diazenyl Scaffolds as Inhibitors of Essential Targets Towards Antimicrobial Drug Discovery

2019 ◽  
Vol 20 (15) ◽  
pp. 1587-1602 ◽  
Author(s):  
Harmeet Kaur ◽  
Sudhir Gahlawat ◽  
Jasbir Singh ◽  
Balasubramanian Narasimhan
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Schiff Bases ◽  
Docking Study ◽  
Docking Studies ◽  
Binding Energies ◽  
Antifungal Drugs ◽  
Molecular Docking Study ◽  
Dna Topoisomerase ◽  
Standard Drug

Background: The diazenyl compounds (-N=N- linkage) have been reported to have antimicrobial activity. In modern drug discovery, the drug-receptor interactions are generally explored by the molecular docking studies. Materials and Methods: Three categories of diazenyl scaffolds were screened for the docking studies to explore the binding mechanism of interaction with various microbial targets. The diazenyl Schiff bases (SBN-20, SBN-21, SBN-25, SBN-33, SBN-39, SBN-40 and SBN-42), naphthol pharmacophore based diazenyl Schiff bases (NS-2, NS-8, NS-12, NS-15, NS-21, and NS-23), morpholine based diazenyl chalcones (MD-6, MD-9, MD-14, MD-16, MD-20, and MD-21) were docked against various bacterial and fungal proteins in comparison with different standard drugs. Further, the drug likeliness and ADME properties of these molecules were predicted by QikProp module of the Schrodinger software. Results: Most of the derivatives had shown less docking scores and binding energies towards bacterial proteins, such as dihydropteroate synthase (PDB:2VEG), glucosamine-6-phosphate synthase (PDB:2VF5), dihydrofolate reductase (PDB:3SRW) in comparison with the standard drugs. The naphthol based diazenyl Schiff bases NS-21 and NS-23 were predicted to act on the cytochrome P450 sterol 14-alpha-demethylase (CYP51) (PDB:5FSA) involved in sterol biosynthesis, an essential target for antifungal drugs. The derivative MD-6, NS-2, NS-21, and NS-23 had shown high docking scores against bacterial DNA topoisomerase (PDB:3TTZ) in comparison with the standard drug ciprofloxacin. Further, most of the synthesized derivatives had shown drug like characters. Conclusion: Hence, these compounds can be developed as novel antibacterial agents as potent DNA topoisomerase inhibitors and antifungal agents as CYP51 inhibitors.

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