Coordination compounds of pyrazolone‐based ligand: Design, characterization, biological evaluation, antitumor efficiency, and DNA binding evaluation supported by in silico studies

2021 ◽  
Author(s):  
Seham A. Ibrahim ◽  
Ahmed Ragab ◽  
Hoda A. El‐Ghamry
Keyword(s):  
Dna Binding ◽  
In Silico ◽  
Coordination Compounds ◽  
Ligand Design ◽  
Biological Evaluation ◽  
In Silico Studies

Development of oxopyrrolidine-based anti-cancer compounds: DNA binding, in silico, cell line studies, drug-likeness and mechanism at supra-molecular level

2014 ◽  
Vol 68 (4) ◽  
Author(s):  
Imran Ali ◽  
Waseem Wani ◽  
Kishwar Saleem ◽  
Ming-Fa Hsieh
Keyword(s):  
Dna Binding ◽  
In Silico ◽  
Binding Constants ◽  
Sodium Hydride ◽  
Nitrogen Atmosphere ◽  
In Silico Studies ◽  
Anti Cancer ◽  
Increasing Demand ◽  
Good Oral Bioavailability ◽  
Mcf 7

AbstractDue to an increasing demand for effective anti-cancer drugs, an oxopyrrolidine-based ligand, sodium 1-(3-(2-aminoethylamino)propyl)-5-oxopyrrolidine-2-carboxylate, was synthesised by the sodium hydride-assisted coupling of pyroglutamic acid with 1,3-diiodopropane under a nitrogen atmosphere. The intermediate thus formed was allowed to react with ethylenediamine in acetonitrile. The ligand formed individual complexes with Cu(II) and Ni(II) metal ions, respectively. The complexes were relatively resistant to degradation in PBS at physiological pH. The DNA-binding constants (K b) for the ligand, copper and nickel complexes were 2.09 × 104 M-1, 2.37 × 104 M-1 and 2.11 × 104 M-1, respectively, revealing the strong binding of these complexes with DNA. Haemolysis assays indicated that the ligand and its complexes were less toxic to rabbit RBCs than doxorubicin. Lipinski’s parameters calculated for the reported compounds indicated their good oral bioavailability. All the compounds exhibited good activities towards MCF-7 (wild type) cancer cell lines. The results of in silico studies, DNA-binding and anti-cancer activities indicated that the reported compounds might be interacting with DNA as one of their possible mechanisms of action.

scholarly journals Synthesis, biological evaluation, and in silico studies of novel chalcone- and pyrazoline-based 1,3,5-triazines as potential anticancer agents

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 34114-34129
Author(s):  
Leydi M. Moreno ◽  
Jairo Quiroga ◽  
Rodrigo Abonia ◽  
Antonino Lauria ◽  
Annamaria Martorana ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Biological Evaluation ◽  
In Silico Studies

A novel series of triazin-chalcones (7,8)a–g and triazin-N-(3,5-dichlorophenyl)pyrazolines (9,10)a–g were synthesized and evaluated for their anticancer activity against nine different cancer strains.

Novel pyrazine based anti-tubercular agents: Design, synthesis, biological evaluation and in silico studies

2020 ◽  
Vol 96 ◽  
pp. 103610 ◽  
Author(s):  
Nayera W. Hassan ◽  
Manal N. Saudi ◽  
Yasser S. Abdel-Ghany ◽  
Azza Ismail ◽  
Perihan A. Elzahhar ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
In Silico Studies
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