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DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimethylamino)phenyl]methyleneamino]phenol

Ranjan K. Mohapatra, Marei M. El-ajaily, Faten S. Alassbaly, Ashish K. Sarangi, Debadutta Das, Abdussalam A. Maihub, Salha F. Ben-Gweirif, Ahmed Mahal, Marharyta Suleiman, Lina Perekhoda, Mohammad Azam, and Taghreed H. Al-Noor

Department of Chemistry, Government College of Engineering, Keonjhar, India



Received: 17 May 2020  Accepted: 31 August 2020


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 (HL1) 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.

Keywords: Ternary Ni(II) complexes; DFT; Anticancer; Antioxidant; Docking studies

Full paper is available at

DOI: 10.1007/s11696-020-01342-8


Chemical Papers 75 (3) 1005–1019 (2021)

Monday, May 27, 2024

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