Synthesis, structures, DNA/protein binding, molecular docking, anticancer activity and ROS generation of Ni(ii), Cu(ii) and Zn(ii) 5,5-diethylbarbiturate complexes with bis(2-pyridylmethyl)amine and terpyridine

2017 ◽  
Vol 41 (16) ◽  
pp. 8092-8106 ◽  
Author(s):  
Veysel T. Yilmaz ◽  
Ceyda Icsel ◽  
Feruza Suyunova ◽  
Muhittin Aygun ◽  
Buse Cevatemre ◽  
...  
Keyword(s):  
Cell Death ◽  
Molecular Docking ◽  
Protein Binding ◽  
Cytotoxic Activity ◽  
Anticancer Activity ◽  
Binding Affinity ◽  
Ros Generation ◽  
Bsa Binding

Synthesis, structures, DNA/BSA binding affinity, antioxidant and cytotoxic activity, cell death and ROS generation of Ni(ii)/Cu(ii)/Zn(ii) 5,5-diethylbarbiturate complexes were reported.

DNA/Protein Binding, Molecular Docking, and in Vitro Anticancer Activity of Some Thioether-Dipyrrinato Complexes

2013 ◽  
Vol 52 (24) ◽  
pp. 13984-13996 ◽  
Author(s):  
Rakesh Kumar Gupta ◽  
Gunjan Sharma ◽  
Rampal Pandey ◽  
Amit Kumar ◽  
Biplob Koch ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity

Ni(ii)/Cu(ii)/Zn(ii) 5,5-diethylbarbiturate complexes with 1,10-phenanthroline and 2,2′-dipyridylamine: synthesis, structures, DNA/BSA binding, nuclease activity, molecular docking, cellular uptake, cytotoxicity and the mode of cell death

2016 ◽  
Vol 45 (25) ◽  
pp. 10466-10479 ◽  
Author(s):  
Veysel T. Yilmaz ◽  
Ceyda Icsel ◽  
Feruza Suyunova ◽  
Muhittin Aygun ◽  
Nazlihan Aztopal ◽  
...  
Keyword(s):  
Cell Death ◽  
Molecular Docking ◽  
Cellular Uptake ◽  
Nuclease Activity ◽  
Anticancer Properties ◽  
Bsa Binding

DNA/BSA binding and anticancer properties of new Ni(ii), Cu(ii) and Zn(ii) 5,5-diethylbarbiturate complexes were evaluated.

Synthesis, DNA/protein binding, molecular docking, DNA cleavage and in vitro anticancer activity of nickel(ii) bis(thiosemicarbazone) complexes

RSC Advances ◽  
2015 ◽  
Vol 5 (57) ◽  
pp. 46031-46049 ◽  
Author(s):  
Jebiti Haribabu ◽  
Kumaramangalam Jeyalakshmi ◽  
Yuvaraj Arun ◽  
Nattamai S. P. Bhuvanesh ◽  
Paramasivan Thirumalai Perumal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity ◽  
Dna Cleavage ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Thiosemicarbazone Complexes ◽  
Ct Dna

Cytotoxic nickel(ii) complexes with an N-substituted isatin thiosemicarbazone were synthesized and their interaction with CT DNA and BSA protein was investigated, which was supported by molecular docking studies.

scholarly journals Synthesis and crystal structure of new monometallic Ni(ii) and Co(ii) complexes with an asymmetrical aroylhydrazone: effects of the complexes on DNA/protein binding property, molecular docking, and in vitro anticancer activity

RSC Advances ◽  
2017 ◽  
Vol 7 (78) ◽  
pp. 49404-49422 ◽  
Author(s):  
Yueqin Li ◽  
Zhiwei Yang ◽  
Minya Zhou ◽  
Yun Li
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Protein Binding ◽  
Anticancer Activity ◽  
Cobalt Complexes ◽  
Docking Studies ◽  
Binding Property ◽  
Synthesis And Crystal Structure ◽  
Molecular Docking Studies

Cytotoxic nickel and cobalt complexes containing asymmetrical aroylhydrazone were synthesized and their interactions with HS–DNA and BSA protein were investigated, which was supported by molecular docking studies.

scholarly journals DESIGN, SYNTHESIS, MOLECULAR DOCKING, ADMET STUDIES AND BIOLOGICAL EVALUATION OF PYRAZOLINE INCORPORATED 1, 2, 3-TRIAZOLE BENZENE SULPHONAMIDES

2019 ◽  
pp. 6-15
Author(s):  
SRAVANTHI SILIVERI ◽  
NAGARAJU BASHABOINA ◽  
HARINADHA BABU VAMARAJU ◽  
Shiva Raj
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Binding Affinity ◽  
Active Site ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Anti Inflammatory ◽  
Potassium Oxonate

Objective: The main objective of this work was to design, synthesize and evaluate the novel pyrazoline incorporated 1,2,3-triazole benzene sulphonamides for cytotoxic and anti-gout activities also to perform Insilco molecular docking studies. Methods: Designed compounds were synthesized by condensation of different substituted chalcones (3a-i) with hydrazine hydrate and substituted phenylhydrazines. All the synthesized compounds were characterized on the basis of physical and spectral data. To predict the affinity and activity of the ligand molecule Libdock program was employed to generate different bioactive binding poses of designing molecules at the active site of protein Phosphatidylinositol 3-kinase (PI3Kα). Title compounds were evaluated for cytotoxic activity by using 3-(4, 5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay and anti-gout activity by potassium oxonate induced assay. Results: All the synthesized compounds showed characteristic peaks in FTIR, 1H, 13C NMR and MASS spectral analysis. In molecular docking studies, compound 3i has shown good binding affinity to the active site of PI3Kα with a docking score of 145.031 and 4 hydrogen bonding interactions with least hepatotoxicity and good bioavailability when compared with that of reference ligand KKR exhibited a Libdock score of 88.35. Remaining compounds also have a good binding affinity with a minimum of 2 bonding interactions and having better absorption, distribution, metabolism, elimination and toxicity (ADMET) profile. The same compound (3i) exhibited the highest cytotoxic activity with an IC50 value of 4.54µg/ml. Compound 4d was evaluated for anti-inflammatory activity and it has significantly ameliorated against potassium oxonate induced gout in mice when compared with that of standard drug allopurinol due to its anti-inflammatory property. Conclusion: We designed and synthesized a novel series of title compounds in quantitative yields and performed docking studies. New derivatives have a good binding affinity towards PI3Kα enzyme, good bioavailability, least hepatotoxicity and significant cytotoxic activity.

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