Synthesis, spectral characterization, DFT calculations, pharmacological studies, CT-DNA binding and molecular docking of potential N, O-multidentate chelating ligand and its VO(II), Zn(II) and ZrO(II) chelates

2021 ◽  
pp. 105106
Author(s):  
Laila H. Abdel-Rahman ◽  
Badriah Saad Al–Farhan ◽  
Noura O. Al Zamil ◽  
Mahmoud A. Noamaan ◽  
Hanan El-Sayed Ahmed ◽  
...  
2017 ◽  
Vol 242 ◽  
pp. 662-677 ◽  
Author(s):  
Ismail Althagafi ◽  
Marwa G. Elghalban ◽  
Fawaz Saad ◽  
Jabir H. Al-Fahemi ◽  
Nashwa M. El-Metwaly ◽  
...  

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60487-60501 ◽  
Author(s):  
Aparup Paul ◽  
Soumen Mistri ◽  
Apurba Bhunia ◽  
Soumen Manna ◽  
Horst Puschmann ◽  
...  

Two Cu(II) compounds have been characterized by structure analyses and DFT/TD-DFT calculations. Both the complexes potentially bind with CT-DNA and corresponding binding constants are in the order of 105 M−1.


2021 ◽  
Author(s):  
MD MUSHTAQUE ◽  
Fernando Avecilla ◽  
Mariyam Jahan ◽  
Irfan Ahmad ◽  
Mohd Saeed ◽  
...  

Abstract A derivative of 4-Thiazolidinone derivative endowing cyclopropyl ring substituted at 3-nitrogen positioned was synthesized that was further evaluated against cancerous cell lines MCF-7. The structure of synthesized compound (6) was well characterized by different spectral techniques such as FT-IR, UV-Visible, 1H-NMR, 13C-NMR and mass spectrophotometer. X-ray single crystal structure and Computational study (DFT) study revealed that compound (6) adopted (2Z, 5Z)-configuration. Preliminary In vitro study suggested that compound (6) displayed moderate activity bearing IC50(161.0 μM). The DNA binding studies (Ct-DNA) with compound (6) was performed. The study suggested that bound with DNA exhibiting binding constant Kb = 3.3 x 104 LMol-1). Furthermore, the binding study was complemented by Molecular docking possessingDNA binding studies (Ct-DNA) were performed. Final compound (6) exhibited moderate cytotoxicity effect (IC50 = 161.0 μM) and DNA binding ability (Kb = 3.3 x 104 LMol-1). The experimental findings were completed by molecular docking study.


2019 ◽  
Vol 33 (5) ◽  
pp. e4839 ◽  
Author(s):  
Adel Z. El‐Sonbati ◽  
Mostafa A. Diab ◽  
Ahmed M. Eldesoky ◽  
Shaimaa M. Morgan ◽  
Omnia L.  Salem

2015 ◽  
Vol 10 (3) ◽  
pp. 703 ◽  
Author(s):  
Pattan Sirajuddin Nayab ◽  
Madhusudana Pulaganti ◽  
Suresh Kumar Chitta ◽  
Mohammad Oves ◽  
Rahisuddin .

<p class="Abstract">A new series of N-substituted phthalimide derivatives were prepared by condensation of appropriate amount of n-amino tetrachlorophthalimide with respective aldehyde in glacial acetic acid. The structural investigation of the synthesized compounds was done by spectroscopic methods (UV-Vis., IR, <sup>1</sup>H and <sup>13</sup>C NMR) and elemental analysis. The antibacterial screening of these compounds was performed against Escherichia coli and Staphylococcus mutans. The synthesized compounds were evaluated for their antioxidant potential using 2,2-diphenyl-1-picrylhydrazyl (DPPH) as a scavenging agent. The interaction ability of most promising compounds (3a and 3b) with native calf thymus DNA (Ct-DNA) was also studied by means of UV-Vis., circular dichroism (CD), viscosity measurements and thermal studies. The intrinsic binding constants (K<sub>b</sub>) of 3a and 3b with Ct-DNA obtained from UV-Vis. absorption studies were 8 × 10<sup>4</sup> and 1 × 10<sup>5</sup>, respectively. Molecular docking of target compounds (3a and 3b) against DNA dodecamer d(CGCGAATTCGCG)<sub>2</sub> has been carried out. The test compounds exhibited remarkable antibacterial, antioxidant and DNA binding activities.</p><p> </p>


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