Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2-pyridinecarboxylic acid

被引：19

作者：

Tamer, Omer ^{[1
]}

Avci, Davut ^{[1
]}

Celikoglu, Emine ^{[2
]}

Idil, Onder ^{[3
]}

Atalay, Yusuf ^{[1
]}

机构：

[1] Sakarya Univ, Dept Phys, Arts & Sci Fac, TR-54187 Sakarya, Turkey

[2] Amasya Univ, Dept Biol, Fac Arts & Sci, Amasya, Turkey

[3] Amasya Univ, Fac Educ Sci, Amasya, Turkey

来源：

APPLIED ORGANOMETALLIC CHEMISTRY | 2018年 / 32卷 / 11期

关键词：

2-pyridinecarboxylic acid; crystal structure; density functional theory; DNA binding; molecular docking; X-RAY-STRUCTURE; NONLINEAR-OPTICAL PROPERTIES; PICOLINATE COMPLEXES; COPPER(II) COMPLEX; II COMPLEX; SPECTRA; BINDING; ENERGIES; CO(II); ZINC;

D O I：

10.1002/aoc.4540

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

A Zn(II) complex with 2-pyridinecarboxylic acid was prepared, and its crystal structure characterization was carried out using X-ray diffraction analysis. The spectroscopic properties of the Zn(II) complex were determined by means of Fourier transform infrared, Raman and UV-visible spectroscopic techniques. The coordination sphere for the central Zn(II) ion was found to be a distorted octahedron. The CO, CC and CN stretching vibrations were found highly active and strong, leading to intramolecular charge transfer within the Zn(II) complex. Density functional theory calculations were carried out to provide further understanding of structural, spectroscopic and nonlinear optical properties of the complex. The occurrence of hydrogen bonding interactions in the Zn(II) complex was explained by natural bond orbital analysis. According to obtained hyperconjugative interaction energies, metal-ligand charge transfer interactions occur in the Zn(II) complex. The antimicrobial activities were determined against standard Gram-positive and Gram-negative bacterial strains and yeasts using the minimum inhibitory concentration method. Having a significant effect against Candida albicans and Saccharomyces cerevisiae is important in that the complex can be used as a new antifungal agent. The calculated free binding energy of the interaction of the Zn(II) complex with DNA was found to be 6.72kcalmol(-1), indicating a high binding affinity between the complex and DNA.

引用

页数：14

共 50 条

[21] New mixed-ligand thioether-quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration
Abd El-Lateef, Hany M.
Khalaf, Mai M.
Kandeel, Mahmoud
Amer, Amer A.
Abdelhamid, Antar A.
Abdou, Aly
APPLIED ORGANOMETALLIC CHEMISTRY, 2023, 37 (07)
[22] Some new Ag(I), VO(II) and Pd(II) chelates incorporating tridentate imine ligand: Design, synthesis, structure elucidation, density functional theory calculations for DNA interaction, antimicrobial and anticancer activities and molecular docking studies
Abdel-Rahman, Laila H.
Abu-Dief, Ahmed M.
Shehata, Mohamed R.
Atlam, Faten M.
Abdel-Mawgoud, Azza A. Hassan
APPLIED ORGANOMETALLIC CHEMISTRY, 2019, 33 (04)
[23] Biological activity of bis-(morpholineacetato)palladium(II) complex: Preparation, structural elucidation, cytotoxicity, DNA-/serum albumin-interaction, density functional theory, in-silico prediction and molecular modeling
Feizi-Dehnayebi, Mehran
Dehghanian, Effat
Mansouri-Torshizi, Hassan
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2022, 281
[24] Spectroscopic, density functional theory and molecular docking studies of zinc (II) and nickel (II) complexes of N′-(Furan-2-ylmethylene) furan-2-carbohydrazide as potential antibacterial drug
Mbatu, Patience S.
Toh-Boyo, Gwendoline M.
Ghogomu, Julius N.
Nfor, Emmanuel N.
Akitsu, Takashiro
JOURNAL OF MOLECULAR STRUCTURE, 2024, 1305
[25] Novel NO2 semicarbazone ligand and its metal complexes as VEGFR-2 inhibitors: Synthesis, spectral characterization, density functional theory calculations, molecular docking, and antimicrobial and antitumor evaluation
Salah, Nesma
Emara, Adel A. A.
Adly, Omima M., I
Taha, Ali
Nabeel, Asmaa, I
Aziz, Maged A.
Ibrahim, Magdy A.
APPLIED ORGANOMETALLIC CHEMISTRY, 2022, 36 (10)
[26] Spectroscopic characterization, DFT calculations, antimicrobial activity, and molecular docking studies of 5-methoxy-1H-benzo[d]imidazole and its Ag(I) complex
Kucuk, Ceyhun
Celik, Sibel
Yurdakul, Senay
Erdem, Belgin
POLYHEDRON, 2024, 251
[27] Novel tetraaza macrocyclic Schiff base complexes of bivalent zinc: microwave-assisted green synthesis, spectroscopic characterization, density functional theory calculations, molecular docking studies, in vitro antimicrobial and anticancer activities
Mamta, Ashu
Chaudhary, Ashu
BIOMETALS, 2024, 37 (06) : 1431 - 1456
[28] New Zn(II) coordination polymer of indole-3-acetic acid, a plant-growth promoting hormone: Crystal structure, spectroscopic characterization, DFT calculations and microbiological activity
Szmigiel-Bakalarz, Ksenia
Skoczynska, Anna
Lewanska, Monika
Guenther, Daniel
Oeckler, Oliver
Malik-Gajewska, Magdalena
Michalska, Danuta
Morzyk-Ociepa, Barbara
POLYHEDRON, 2020, 185
[29] Synthesis and crystal structure of a new copper(II) complex with N,N′-(4,4′-bithiazole-2,2′-diyl)diacetimidamide as ligand: Molecular docking, DNA-binding and cytotoxicity activity studies
Wang, Ling-Dong
Zheng, Kang
Li, Yan-Tuan
Wu, Zhi-Yong
Yan, Cui-Wei
JOURNAL OF MOLECULAR STRUCTURE, 2013, 1037 : 15 - 22
[30] New palladium (II) complexes from halogen substituted Schiff base ligands: Synthesis, spectroscopic, biological activity, density functional theory, and molecular docking investigations
Waziri, Ibrahim
Yusuf, Tunde L.
Zarma, Hauwa A.
Oselusi, Samson O.
Coetzee, Louis-Charl C.
Adeyinka, Adedapo S.
INORGANICA CHIMICA ACTA, 2023, 552

← 1 2 3 4 5 →