Synthesis, crystal structure and DNA interaction of a new water-soluble derivative of pyrazino[2,3-f][1,10] phenanthroline; theoretical calculations, experimental and molecular docking studies

Aminzadeh, Mohammad; Eslami, Abbas; Kia, Reza; Aleeshah, Roghayeh

doi:10.1016/j.molstruc.2018.03.117

Cited by 4 publications

(1 citation statement)

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“…B3LYP (Becke's three‐parameter hybrid model using the Lee–Yang–Parr correlation functional) is one of the most popular DFT methods. GaussView 3.07 was utilized for the ground‐ and excited‐state properties to obtain the frontier molecular orbitals: highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) [ 32 ] …”

Section: Methodsmentioning

confidence: 99%

Synthesis, characterization, DNA binding, cytotoxicity and molecular docking properties of three novel butterfly‐like complexes with nitrogen‐containing heterocyclic ligands

Gao

Zhu

et al. 2020

Applied Organom Chemis

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Three novel complexes, namely [Nd·L1·HCOO·(H2O)4] (1), [Pr·L1·HCOO·(H2O)4] (2) and [In·L2·Cl·(H2O)2] (3) (L1 = 1,1‐bis(5‐(pyrazin‐2‐yl)‐1,2,4‐triazol‐3‐yl)methane, L2 = 1,1‐bis(5‐(pyrazin‐2‐yl)‐1,2,4‐triazol‐3‐yl)ketone), were synthesized and characterized. The molecular structures of 1–3 were confirmed using single‐crystal X‐ray diffraction. All three obtained complexes are zero‐dimensional and connected to each other by hydrogen bonds. In 1 and 2 the metal is surrounded by nine donors and 3 has seven coordination sites. The interaction of 1–3 with calf thymus DNA (CT‐DNA) was explored using UV absorption spectra and fluorescence spectra. The intrinsic binding constants of 1–3 with CT‐DNA are about 1.9 × 104, 1.4 × 104 and 1.1 × 104, respectively. Stern–Volmer quenching plots of 1–3 have slopes of 0.1508, 0.134 and 0.1205, respectively. The ability of these complexes to cleave pBR322 plasmid DNA was demonstrated using gel electrophoresis assay. Apoptosis studies of the three novel complexes showed a significant inhibitory effect on HeLa cells. Furthermore, MTT assays were used to evaluate the anticancer activity of the three complexes. The cytotoxicity study indicated that complex 1 possesses a higher inhibitory rate of HeLa cells than the other complexes. Especially, the efficacy of 1 was shown to be the highest for cisplatin at 24 h. A further molecular docking technique was introduced to understand the binding of the complexes toward the target DNA.

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Section: Methodsmentioning

confidence: 99%