Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/37301
Title: Synthesis and characterization of zinc(II) complexes with new pyridine-based ligands: crystal structure, Hirshfeld surface analysis, and molecular docking study of lung cancer cell
Authors: Topal, Tufan
Keywords: Hirshfeld surface analysis
lung cancer
molecular docking
Pyridine
zinc complexes
Publisher: Taylor and Francis Ltd.
Abstract: The new ligands 2-chloro-6-{2-[(2,4,6-trimethylphenyl)methylidene]hydrazinyl}pyridine and 2-chloro-6-{2-[1-(4-nitrophenyl)ethylidene]hydrazinyl}pyridine and their Zn(II) complexes were synthesized and characterized by elemental analysis, LC/MS-MS, thermal analysis, UV-vis spectroscopy, molar conductivity, 1H NMR, 13C NMR, FT-IR, X-ray diffraction, as well as single-crystal X-ray crystallography. Hirshfeld surface analysis with 2-D fingerprint plots was carried out to estimate intermolecular interactions in the crystal and molecular electrostatic potential (MEP) diagrams of ligands were mapped by using Hartree-Fock theory STO-3G base set of Hirshfeld surface. Additionally, it is suggested that both Zn(II) complexes have a distorted octahedral geometry as a result of spectroscopic and analytical data. For 1, two HL1 ligands act as tridentate while in 2, Zn is coordinated with aromatic pyridine nitrogen, imine nitrogen of two bidentate HL2 ligands, one nitrate group and one oxygen atom from the aqua ligand. The molecular docking studies of the synthesized compounds were carried out. The complexes showed better binding affinity compared to the ligands and hydrophobic interactions of the compounds against targeted protein residues played an important role. Remarkably, it can be suggested that 1 is a very suitable drug candidate for lung cancer. © 2020 Informa UK Limited, trading as Taylor & Francis Group.
URI: https://hdl.handle.net/11499/37301
https://doi.org/10.1080/00958972.2020.1853710
ISSN: 0095-8972
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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