Synthesis, characterization, DFT calculation, antioxidant activity, ADMET and molecular docking of thiosemicarbazide derivatives and their Cu (II) complexes

2022 ◽  
Vol 351 ◽  
pp. 109742
Author(s):  
Arif Mermer ◽  
Saliha Alyar
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Dft Calculation ◽  
Thiosemicarbazide Derivatives

Synthesis, Molecular Docking, in vitro Antiproliferative and Antioxidant Activity of Novel Pyrrolidinyl-Carbazole Derivatives

2018 ◽  
Vol 14 (8) ◽  
Author(s):  
Padmaja Pannala ◽  
Pedavenkatagari Narayana Reddy ◽  
Basireddy V. Subba Reddy ◽  
Sunil Misra ◽  
Koude Dhevendar ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Carbazole Derivatives

Design of Arylsulfonylhydrazones as Potential FabH Inhibitors: Synthesis, Antimicrobial Evaluation and Molecular Docking

2019 ◽  
Vol 15 ◽  
Author(s):  
Thais Batista Fernandes ◽  
Natanael Dante Segretti ◽  
Felipe Rebello Lourenço ◽  
Thalita Marcílio Cândido ◽  
André Rolim Baby ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Acyl Carrier Protein ◽  
Condensation Reaction ◽  
Lung Fibroblast ◽  
Fibroblast Cells ◽  
Human Lung Fibroblast ◽  
Persistent Problem ◽  
E Coli

Background: Antimicrobial resistance is a persistent problem about infections treatment and carries needing for develop new antimicrobial agents. Inhibiting of bacterial β-ketoacyl acyl carrier protein synthase III (FabH), which catalyzes the condensation reaction between a CoA-attached acetyl group and an ACP-attached malonyl group in bacteria is an interesting strategy to find new antibacterial agents. Objective: The aim of this work was to design and synthesize arylsulfonylhydrazones potentially FabH inhibitors and evaluate their antimicrobial activity. Methods: MIC50 of sulfonylhydrazones against E. coli and S. aureus was determined. Antioxidant activity was evaluated by DPPH (1-1’-diphenyl-2-picrylhydrazyl) assay and cytotoxicity against LL24 lung fibroblast cells was verified by MTT method. Principal component analysis (PCA) was performed in order to suggest a structure-activity relationship. Molecular docking allowed to propose sulfonylhydrazones interactions with FabH. Results: The most active compound showed activity against S. aureus and E. coli, with MIC50 = 0.21 and 0.44 µM, respectively. PCA studies correlated better activity to lipophilicity and molecular docking indicated that sulfonylhydrazone moiety is important to hydrogen-bond with FabH while methylcatechol ring performs π-π stacking interaction. The DPPH assay revealed that some sulfonylhydrazones derived from the methylcatechol series had antioxidant activity. None of the evaluated compounds was cytotoxic to human lung fibroblast cells, suggesting that the compounds might be considered safe at the tested concentration. Conclusion: Arylsufonylhydrazones is a promising scaffold to be explored for design of new antimicrobial agents.

Synthesis, characterization, antimicrobial, BSA binding, DFT calculation, molecular docking and cytotoxicity of Ni(II) complexes with Schiff base ligands

2021 ◽  
Vol 328 ◽  
pp. 115457
Author(s):  
J. Jeevitha Rani ◽  
A. Mary Imelda Jayaseeli ◽  
S. Rajagopal ◽  
S. Seenithurai ◽  
Jeng-Da Chai ◽  
...  
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Dft Calculation ◽  
Schiff Base Ligands ◽  
Bsa Binding

scholarly journals In vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase

2020 ◽  
Vol 16 (11) ◽  
pp. 949-957
Author(s):  
R Asaithambi ◽  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Docking Analysis ◽  
Molecular Docking Analysis

It is known that α-glucosidase is linked with the antioxidant activity. Therefore, it is of interest to document the in- vitro and molecular docking analysis of chalconeimine derivatives with α-glucosidase (PDB ID: 2ZEO) for further consideration.

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