Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

被引：39

作者：

Venkatesh, Ganesan ^{[1
]}

Vennila, Palanisamy ^{[2
]}

Kaya, Savas ^{[8
]}

Ben Ahmed, Samia ^{[3
]}

Sumathi, Paramasivam ^{[4
]}

Siva, Vadivel ^{[5
]}

Rajendran, Premkumar ^{[6
]}

Kamal, Chennapan ^{[7
]}

机构：

[1] Muthayammal Mem Coll Arts & Sci, Dept Chem, Namakkal 637408, Tamil Nadu, India

[2] Thiruvalluvar Govt Arts Coll, Dept Chem, Rasipuram 637401, Tamil Nadu, India

[3] King Khalid Univ, Dept Chem, Coll Sci, Abha 61413, Saudi Arabia

[4] Gobi Arts & Sci Coll, Dept Chem, Erode 638452, Tamil Nadu, India

[5] Karpagam Acad Higher Educ, Dept Phys, Coimbatore 641021, Tamil Nadu, India

[6] NMSSVN Coll, Dept Phys, Madurai 625019, Tamil Nadu, India

[7] Mahendra Coll Engn, Dept Chem, Salem 636106, Tamil Nadu, India

[8] Cumhuriyet Univ, Dept Chem, TR-58140 Sivas, Turkiye

来源：

ACS OMEGA | 2024年 / 9卷 / 07期

关键词：

NORMAL-COORDINATE ANALYSIS; NBO ANALYSIS; FT-RAMAN; MONONUCLEAR; DFT; HOMO;

D O I：

10.1021/acsomega.3c08526

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

New cobalt(II), copper(II), and zinc(II) Schiff metal complexes were synthesized by the condensation reaction of 4-nitrobenzene-1,2-diamine with 3-4-(diethylamino)-2-hydroxybenzaldehyde. Fourier transform infrared, nuclear magnetic resonance, ultraviolet-visible, electron paramagnetic resonance, and high-resolution electrospray ionization mass spectrometry and powder X-ray diffraction were used to characterize the synthesized H2L and its metal complexes. Conductance measurements, magnetic moment estimation, and metal estimation have all been determined and discussed. The electrochemical properties of the synthesized compounds have been determined and discussed using cyclic voltammetry. The molecular structures of H2L and its metal complexes have been optimized using the B3LYP functional and the 6-31G (d,p) basis set, and their parameters have been discussed. The quantum chemical properties of these synthesized compounds have been predicted through charge distribution and molecular orbital analysis. The biological properties of the synthesized compounds' antioxidant, antifungal, and antibacterial activity have been studied and discussed. Furthermore, H2L and its complexes have been docked with HER2-associated target proteins in breast cancer.

引用

页码：8123 / 8138

页数：16

共 70 条

[61] Thioether-based novel transition metal complexes: Synthesis, DNA interaction, in vitro biological assay, DFT calculations, and molecular docking studies [J].

Singh, Anmol ;

Barman, Pranjit ;

Gogoi, Himadri Priya .

BIOORGANIC CHEMISTRY, 2023, 132

[62] Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction [J].

Surendar, P. ;

Pooventhiran, T. ;

Al-Zaqri, Nabil ;

Rajam, Shameela ;

Rao, D. Jagadeeswara ;

Thomas, Renjith .

JOURNAL OF MOLECULAR LIQUIDS, 2021, 341

[63] Synthesis, molecular structure, experimental and theoretical characterization of 3-((2-(2,4-dinitrophenyl) hydrazone) methyl) pyridine- silico and in vitro [J].

Vedhapriya, K. ;

Balaji, G. ;

Dhiyaneshwari, B. ;

Kumaran, S. ;

Narayana, B. ;

Kodlady, Suresh N. ;

Kadaikunnan, Shine ;

Abbas, Ghulam ;

Muthu, S. .

JOURNAL OF MOLECULAR STRUCTURE, 2023, 1294

[64] Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents [J].

Venkatesh, G. ;

Haseena, S. ;

Al-Otaibi, Jamelah S. ;

Mary, Y. Sheena ;

Vennila, P. ;

Mary, Y. Shyma ;

Azad, S. AbulKalam .

JOURNAL OF MOLECULAR LIQUIDS, 2023, 383

[65] An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations [J].

Venkatesh, G. ;

Sixto-Lopez, Yudibeth ;

Vennila, P. ;

Mary, Y. Sheena ;

Correa-Basurto, Jose ;

Mary, Y. Shyma ;

Manikandan, A. .

JOURNAL OF MOLECULAR STRUCTURE, 2022, 1258

[66] Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method [J].

Venkatesh, G. ;

Govindaraju, M. ;

Kamal, C. ;

Vennila, P. ;

Kaya, S. .

RSC ADVANCES, 2017, 7 (03) :1401-1412

[67] Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents [J].

Vennila, P. ;

Al-Otaibi, Jamelah S. ;

Venkatesh, G. ;

Mary, Y. Sheena ;

Raj, V. ;

Acharjee, Nivedita ;

Tamilselvi, P. .

POLYCYCLIC AROMATIC COMPOUNDS, 2024, 44 (01) :238-260

[68] Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol [J].

Vennila, P. ;

Venkatesh, G. ;

Sixto-Lopez, Yudibeth ;

Kamal, C. ;

Kaya, S. ;

Serdaroglu, G. ;

Landeros-Rivera, Bruno .

JOURNAL OF MOLECULAR STRUCTURE, 2021, 1246

[69] What is NBO analysis and how is it useful? [J].

Weinhold, F. ;

Landis, C. R. ;

Glendening, E. D. .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2016, 35 (03) :399-440

[70] Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4 [J].

Yusuf, Tunde L. ;

Oladipo, Segun D. ;

Zamisa, Sizwe ;

Kumalo, Hezekiel M. ;

Lawal, Isiaka A. ;

Lawal, Monsurat M. ;

Mabuba, Nonhlangabezo .

ACS OMEGA, 2021, 6 (21) :13704-13718

← 1 2 3 4 5 6 7 →