1. DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimethylamino)phenyl]methyleneamino]phenol.
- Author
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Mohapatra, Ranjan K., El-ajaily, Marei M., Alassbaly, Faten S., Sarangi, Ashish K., Das, Debadutta, Maihub, Abdussalam A., Ben-Gweirif, Salha F., Mahal, Ahmed, Suleiman, Marharyta, Perekhoda, Lina, Azam, Mohammad, and Al-Noor, Taghreed H.
- Abstract
The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base (HL
1 ) acts as a primary ligand whereas, anthranilic acid (HL2 ), 2-nitroaniline (HL3 ), alanine (HL4 ) and histidine (HL5 ) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic acid. The DFT computations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Autodock 4.2 software package was carried out against the tyrosine kinase receptor (PDB ID: 1M17). In addition, QSAR investigation was also performed to understand the biological potency of the ligand. [ABSTRACT FROM AUTHOR]- Published
- 2021
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