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

被引：51

作者：

Mohapatra, Ranjan K. ^{[1
]}

El-ajaily, Marei M. ^{[2
]}

Alassbaly, Faten S. ^{[2
]}

Sarangi, Ashish K. ^{[3
]}

Das, Debadutta ^{[4
]}

Maihub, Abdussalam A. ^{[5
]}

Ben-Gweirif, Salha F. ^{[6
]}

Mahal, Ahmed ^{[7
,8
,9
]}

Suleiman, Marharyta ^{[10
]}

Perekhoda, Lina ^{[10
]}

Azam, Mohammad ^{[11
]}

Al-Noor, Taghreed H. ^{[12
]}

机构：

[1] Govt Coll Engn, Dept Chem, Keonjhar, Odisha, India

[2] Benghazi Univ, Chem Dept, Fac Sci, Benghazi, Libya

[3] Centurion Univ Technol & Management, Sch Appl Sci, Dept Chem, R Sitapur, Odisha, India

[4] Sukanti Degree Coll, Dept Chem, Subarnapur, Odisha, India

[5] Tripoli Univ, Chem Dept, Fac Sci, Tripoli, Libya

[6] Benghazi Univ, Bot Dept, Fac Sci, Benghazi, Libya

[7] Chinese Acad Sci, South China Bot Garden, Key Lab Plant Resources Conservat & Sustainable U, Guangzhou 510650, Peoples R China

[8] Chinese Acad Sci, South China Bot Garden, Guangdong Prov Key Lab Appl Bot, Guangzhou 510650, Peoples R China

[9] Guangzhou HC Pharmaceut Co Ltd, Guangzhou 510663, Peoples R China

[10] Natl Univ Pharm, Dept Med Chem, Pushkinska Str 53, UA-61002 Kharkiv, Ukraine

[11] King Saud Univ, Coll Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia

[12] Baghdad Univ, Ibn Al Haithem Coll Educ Pure Sci, Chem Dept, Baghdad, Iraq

来源：

CHEMICAL PAPERS | 2021年 / 75卷 / 03期

关键词：

Ternary Ni(II) complexes; DFT; Anticancer; Antioxidant; Docking studies; TRANSITION-METAL-COMPLEXES; EFFECTIVE CORE POTENTIALS; STRUCTURAL INVESTIGATIONS; CORRELATION-ENERGY; THERMAL-BEHAVIOR; CR(III); FE(III); LIGAND; CU(II); DNA;

D O I：

10.1007/s11696-020-01342-8

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1005 / 1019

页数：15

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