scholarly journals Synthesis, molecular docking studies, anticancer and antibacterial activities of some novel Dinuclear Nickel (II) Complexes 2, 4-Dihydroxy acetyl-4-Hydroxybenzoic Hydrazone

2020 ◽  
Vol 11 (SPL4) ◽  
pp. 2407-2416
Author(s):  
Mohammed Fadhil Eesee ◽  
Subbarao M
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Biological Activities ◽  
Antibacterial Activities ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Anti Cancer ◽  
In Vitro Antibacterial Activity ◽  
Bcl2 Protein

Substituted 2, 4-Dihydroxyacetyl-4-Hydroxybenzoic Hydrazone, which is known for their versatile biological activities, have been reported to show significant anti lung cancer activities. In the present study, a novel series of some 2, 4-Dihydroxyacetyl-4-Hydroxybenzoic Hydrazone ligands were complexed with Nickle and synthesized to develop more potent anti-cancer activities. The Ni complexes were synthesized in good to excellent yields, and equimolar solutions of 2, 4-dihydroxyacetophenone in methanol and 4-hydroxy benzoic hydrazide in hot aqueous ethanol were refluxed for two hours on a water bath and cooled. I.R., NMR and HRMS spectral analysis characterized the structures of all newly synthesized compounds. The title compounds were tested against a panel of Gram-positive and Gram-negative bacteria for in vitro antibacterial activity. The compounds were docked to BCL2 protein, an expressed protein of lung cancer for anti-cancer studies. All the title compounds were screened for anti-cancer activity using BCL2 lung protein based on insilico molecular docking studies, and the results showed IC50 value ranging between 40-45μg.

scholarly journals Synthesis, biological evaluation and molecular docking studies of new 2-ethoxy-4-{[3-alkyl(aryl)-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl]-azomethine}-phenyl benzenesulfonate derivatives on human aldose reductase enzyme

2021 ◽  
Author(s):  
Gül Özdemir ◽  
Namık Kılınç ◽  
Sevda Manap ◽  
Murat Beytur ◽  
Muzaffer Alkan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antibacterial Activities ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Binding Energies ◽  
Diffusion Method ◽  
Alkyl Aryl ◽  
Molecular Docking Studies ◽  
New Compounds

A series of 2-ethoxy-4-{[3-alkyl(aryl)-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl]-azomethine}-phenyl benzenesulfonates (3) were synthesized from the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with 2-ethoxy-4-formyl-phenyl benzenesulfonate (2). N-acetyl derivatives (4) of compounds 3 were also obtained. Then, the compounds 3 have been treated with morpholine and 2,6-dimethylmorpholine in the presence of formaldehyde to synthesize 2-ethoxy-4-{[1-(morpholine-4-yl-methyl)-3-alkyl(aryl)-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl]-azomethine}-phenyl benzenesulfonates (5) and 2-ethoxy-4-{[1-(2,6-dimethylmorpholine-4-yl-methyl)-3-alkyl(aryl)-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl]-azomethine}-phenyl benzenesulfonates (6), respectively. The structures of twenty-six new compounds were identified by using elemental analysis, IR, 1H NMR, 13C NMR, and MS spectral data. In addition, in vitro antibacterial activities of the new compounds were evaluated against six bacteria such as Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Bacillus subtilis, Bacillus cereus and Klepsiella pneumonia according to agar well diffusion method. Furthermore, in order to determine the possible antidiabetic properties of the synthesized 1,2,4-triazole derivatives, inhibition effects on the AR enzyme were investigated and molecular docking studies were carried out to determine the receptor-ligand interactions of these compounds. IC50 values of triazole-derived compounds (6a, 6b, 6d-g) against AR enzyme were determined as 0.95 µM, 0.75 µM, 1.83 µM, 0.62 µM, 1.05 µM, 1.06 µM, respectively. Considering the docking scores and binding energies obtained docking studies, it has been shown that molecules fit very well to the active site of the AR enzyme.

Synthesis, Biological Evaluation and Molecular Modeling Studies of Novel C (7) Modified Analogues of Chrysin

2020 ◽  
Vol 17 (7) ◽  
pp. 873-883
Author(s):  
Pulabala Ramesh ◽  
Vankadari Srinivasa Rao ◽  
Puchakayala Muralidhar Reddy ◽  
Katragadda Suresh Babu ◽  
Mutheneni Srinivasa Rao
Keyword(s):  
Natural Products ◽  
Biological Activity ◽  
Molecular Docking ◽  
Biological Activities ◽  
Antimicrobial Activities ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Fungal Strains

Background:: Most of the currently available pharmaceutical drugs are either natural products or analogues of natural products. Flavonoids are plant based natural polyphenolic compounds which exhibit a wide range of biological activities. Chrysin, a natural flavone, exhibits several biological activities like antiallergic, anti-inflammatory and anticancer. Many efforts were made to enhance the biological activity of chrysin. In continuation of our work on synthetic modifications of chrysin, amino-alcohol containing heterocyclic moiety is linked to chrysin at C (7) position to enhance its biological activity. Methods:: A series of new C (7) modified analogues of chrysin (3a-k) have been designed and synthesized in two steps. Chrysin, on reacting with epichlorohydrin in the presence of K2CO3 in DMF gave epoxide (2) which was made to react with cyclic secondary amines in the presence of LiBr to form the designed products (3a-k). All the synthesized compounds (3a-k) were well characterized by 1H NMR, 13C NMR and mass spectral data. The synthesized analogues (3a-k) were screened for their in vitro biological activities against a panel of bacterial and fungal strains. Molecular docking studies were also performed on these compounds with E. coli FabH (1HNJ) and S. cerevisiae (5EQB) enzymes, to support the observed biological activities. Results:: A series of new 2-hydroxy 3-amino chrysin derivatives (3a-k) were synthesized in two steps, starting with chrysin and their structures were characterized by spectral analysis. In vitro biological activities of these analogues against a panel of bacterial and fungal strains indicated that some of the derivatives manifested significant activities compared to standard drugs. Molecular docking and binding energy values were also correlated with experimental antimicrobial screening results. Lipinski’s “rule of five” is also obeyed by these analogues (3a-k) and exhibit drug-likeness. Conclusion:: In the present study, a series of new C (7) modified chrysin analogues (3a-k) were synthesized and tested for their in vitro antimicrobial activities. These biological studies indicated that some of the derivatives exhibited moderate to good antimicrobial activities compared to standard drugs. Molecular docking studies performed on these compounds correlated with the experimental antimicrobial activities. The results obtained in the study will be useful in establishing new drug entities to control the pathogenic epidemics.

scholarly journals Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of Some Oxazinyl-Thiazolidinone Derivatives

2020 ◽  
Vol 32 (9) ◽  
pp. 2125-2129
Author(s):  
RAMARAJAN RAJALAKSHMI ◽  
RAJAVEL SANTHI ◽  
THANGARAJ ELAKKIYA
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Biological Activities ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Ir Studies ◽  
Wide Range

A series of new 4-thiazolidinone derivatives of 2-(4-chlorophenyl)-3-(6-(thiophen-2-yl)-4-p-tolyl-4H-1,3-oxazin-2-yl)- thiazolidin-4-one (7h-m) are synthesized because of its wide range of biological activities.1H & 13C NMR, IR studies were applied for the elucidation of all the synthesized compounds. All the synthesized compounds have been tested for antidiabetic and antioxidant activity in vitro method against standard. The analogs 7h-m was evaluated for α-amylase and α-glucosidase inhibitory potential. The structures of all the compounds have been screened for antioxidant activity using DPPH radical scavenging assay, NO scavenging method. Molecular docking studies were accomplished in addition to understand the binding affinity of those compounds with PDBID 2HR7 which showed that the synthesized derivatives bind in the lively binding site of the target protein

Synthesis, in vitro evaluation and molecular docking studies of thiazole derivatives as new inhibitors of α-glucosidase

2015 ◽  
Vol 62 ◽  
pp. 15-21 ◽  
Author(s):  
Fazal Rahim ◽  
Hayat Ullah ◽  
Muhammad Tariq Javid ◽  
Abdul Wadood ◽  
Muhammad Taha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Thiazole Derivatives ◽  
In Vitro Evaluation ◽  
Molecular Docking Studies
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