DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimet
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ORIGINAL PAPER
DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol Ranjan K. Mohapatra1 · Marei M. El‑ajaily2 · Faten S. Alassbaly2 · Ashish K. Sarangi3 · Debadutta Das4 · Abdussalam A. Maihub5 · Salha F. Ben‑Gweirif6 · Ahmed Mahal7,8 · Marharyta Suleiman9 · Lina Perekhoda9 · Mohammad Azam10 · Taghreed H. Al‑Noor11 Received: 17 May 2020 / Accepted: 31 August 2020 © Institute of Chemistry, Slovak Academy of Sciences 2020
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 (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
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11696-020-01342-8) contains supplementary material, which is available to authorized users. * Ranjan K. Mohapatra [email protected]
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Key Laboratory of Plant Resources Conservation and Sustainable Utilization and Guangdong Provincial Key Laboratory of Applied Botany, South China Botanical Garden, Chinese Academy of Sciences, Guangzhou 510650, People’s Republic of China
* Ashish K. Sarangi [email protected]
Department of Chemistry, Government College of Engineering, Keonjhar, Odisha, India
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Guangzhou HC Pharmaceutical Co Ltd., Guangzhou 510663, People’s Republic of China
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Chemistry Department, Faculty of Science, Benghazi University, Benghazi, Libya
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Department of Medicinal Chemistry, National University of Pharmacy, Pushkinska Str. 53, Kharkiv 61002, Ukraine
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Department of Chemistry, School of Applied Sciences, Centurion University of Technology and Management, Odisha, India
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Department of Chemistry, College of Science, King Saud University, PO BOX 2455, Riyadh 11451, Kingdom of Saudi Arabia
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Department of Chemistry, Sukanti Degree College, Subarnapur, Odisha, India
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Chemistry department, Faculty of Science, Tripoli University, Tripoli, Libya
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