Synthesis, Antiproliferative and Cytotoxic Activities, DNA Binding Features and Molecular Docking Study of Novel Enamine Derivatives

2020 ◽  
Vol 17 (7) ◽  
Author(s):  
Meliha Burcu Gürdere ◽  
Ali Aydin ◽  
Belkız Yencilek ◽  
Fatih Ertürk ◽  
Oğuz Özbek ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Docking Study ◽  
Cytotoxic Activities ◽  
Molecular Docking Study

scholarly journals Characterization of Possible α-Glucosidase Inhibitors from Trigonella stellata Extract Using LC–MS and In Silico Molecular Docking

Plants ◽  
2022 ◽  
Vol 11 (2) ◽  
pp. 208
Author(s):  
Ahlam Elwekeel ◽  
Dalia El Amir ◽  
Enas I. A. Mohamed ◽  
Elham Amin ◽  
Marwa H. A. Hassan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Flavonoid Glycosides ◽  
Total Phenolic ◽  
Cytotoxic Activities ◽  
Alcoholic Extract ◽  
Molecular Docking Study

The current study accentuates the significance of performing the multiplex approach of LC-HRESIMS, biological activity, and docking studies in drug discovery, taking into consideration a review of the literature. In this regard, the investigation of antioxidant and cytotoxic activities of Trigonella stellata collected from the Egyptian desert revealed a significant antioxidant capacity using DPPH with IC50 = 656.9 µg/mL and a moderate cytotoxicity against HepG2, MCF7, and CACO2, with IC50 values of 53.3, 48.3, and 55.8 µg/mL, respectively. The evaluation of total phenolic and flavonoid contents resulted in 32.8 mg GAE/g calculated as gallic acid equivalent and 5.6 mg RE/g calculated as rutin equivalent, respectively. Chemical profiling of T. stellata extract, using LC-HRESIMS analysis, revealed the presence of 15 metabolites, among which eleven compounds were detected for the first time in this species. Interestingly, in vitro testing of the antidiabetic activity of the alcoholic extract noted an α-glucosidase enzyme inhibitory activity (IC50 = 559.4 µg/mL) better than that of the standard Acarbose (IC50 = 799.9 µg/mL), in addition to a moderate inhibition of the α-amylase enzyme (IC50 = 0.77 µg/mL) compared to Acarbose (IC50 = 0.21 µg/mL). α-Glucosidase inhibition was also virtualized by binding interactions through the molecular docking study, presenting a high binding activity of six flavonoid glycosides, as well as the diterpenoid compound graecumoside A and the alkaloid fenugreekine. Taken together, the conglomeration of LC-HRESIMS, antidiabetic activity, and molecular docking studies shed light on T. stellata as a promising antidiabetic herb.

scholarly journals Synthesis, Computational studies, DNA-binding and cytotoxicity of 4-Thiazolidonone-cyclopropyl hybrid

2021 ◽  
Author(s):  
MD MUSHTAQUE ◽  
Fernando Avecilla ◽  
Mariyam Jahan ◽  
Irfan Ahmad ◽  
Mohd Saeed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Computational Study ◽  
Docking Study ◽  
Moderate Activity ◽  
Binding Studies ◽  
Molecular Docking Study ◽  
Spectral Techniques ◽  
Ct Dna

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.

DNA Binding, amelioration of oxidative stress, and molecular docking study of Zn(II) metal complex of a new Schiff base ligand

2018 ◽  
Vol 71 (14) ◽  
pp. 2165-2182 ◽  
Author(s):  
Dipu Kumar Mishra ◽  
Uttam Kumar Singha ◽  
Ananya Das ◽  
Somit Dutta ◽  
Pallab Kar ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Schiff Base ◽  
Molecular Docking ◽  
Dna Binding ◽  
Metal Complex ◽  
Schiff Base Ligand ◽  
Docking Study ◽  
Molecular Docking Study

Five new cobalt(II) complexes based on indazole derivatives: synthesis, DNA binding and molecular docking study

2019 ◽  
Vol 72 (4) ◽  
pp. 645-663 ◽  
Author(s):  
Bing-Fan Long ◽  
Qin Huang ◽  
Shu-Long Wang ◽  
Yan Mi ◽  
Meng-Fan Wang ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Docking Study ◽  
Molecular Docking Study

DNA binding, molecular docking study and antitumor activity of [PdCl2(R2-(S,S)-eddtrp)] complexes

2021 ◽  
Author(s):  
Sandra S. Jovičić Milić ◽  
Verica V. Jevtić ◽  
Edina H. Avdović ◽  
Biljana Petrović ◽  
Milica Međedović ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Antitumor Activity ◽  
Docking Study ◽  
Molecular Docking Study

Synthesis, characterization, structure, DNA binding aspects and molecular docking study of a novel Schiff base ligand and its bis(μ-chloro) bridged Cu(II) dimer

Polyhedron ◽  
2017 ◽  
Vol 126 ◽  
pp. 195-204 ◽  
Author(s):  
Bhargab Guhathakurta ◽  
Pritha Basu ◽  
Chandra Shekhar Purohit ◽  
Nirmalya Bandyopadhyay ◽  
Gopinatha Suresh Kumar ◽  
...  
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Dna Binding ◽  
Schiff Base Ligand ◽  
Docking Study ◽  
Molecular Docking Study

Mixed phenoxo and azido bridged dinuclear nickel(II) and copper(II) compounds with N,N,O-donor schiff bases: Synthesis, structure, DNA binding, DFT and molecular docking study

2019 ◽  
Vol 484 ◽  
pp. 197-205 ◽  
Author(s):  
Animesh Pradhan ◽  
Shobhraj Haldar ◽  
Krishnasis Basu Mallik ◽  
Mrinmoy Ghosh ◽  
Manindranath Bera ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Schiff Bases ◽  
Docking Study ◽  
Molecular Docking Study
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