Study the interaction between juglone and calf thymus DNA by spectroscopic and molecular docking techniques

Shen, Bingjun; Yang, Huiru; Chen, Jiaqi; Liu, Xiaoyun; Zhou, Mingyue

doi:10.1016/j.saa.2021.119998

Cited by 18 publications

(6 citation statements)

References 36 publications

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“…Juglone contains a phenol hydroxyl group as hydrogen bond donor and two carbonyl groups as hydrogen bond acceptors. 38,39 SA was selected as a binder because it also contains many oxygencontaining functional groups, such as carbonyl groups and a hydroxyl group, which could form hydrogen bonds to promote noncovalent interactions with juglone. 40,41 In the FTIR spectrum of J-SA composites, a red shift of the CO stretching from 1642 (J) to 1628 cm −1 (J-SA) indicated a strong hydrogen bond interaction between juglone and SA; additionally, the disappearance of the deformation peak of pyranose rings (1289 cm −1 ) also indicated the existence of hydrogen bonding between juglone and SA (Figure 2f).…”

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confidence: 99%

“… FTIR analysis was used to confirm hydrogen bond formation between juglone and SA. Juglone contains a phenol hydroxyl group as hydrogen bond donor and two carbonyl groups as hydrogen bond acceptors. , SA was selected as a binder because it also contains many oxygen-containing functional groups, such as carbonyl groups and a hydroxyl group, which could form hydrogen bonds to promote noncovalent interactions with juglone. , In the FTIR spectrum of J-SA composites, a red shift of the CO stretching from 1642 (J) to 1628 cm –1 (J-SA) indicated a strong hydrogen bond interaction between juglone and SA; additionally, the disappearance of the deformation peak of pyranose rings (1289 cm –1 ) also indicated the existence of hydrogen bonding between juglone and SA (Figure f). − To further excavate the interactions between juglone and sodium alginate, density functional theory (DFT) simulations based on Gaussian 09 were performed . The optimized structures between juglone and sodium alginate were shown in Figure g, and the calculation results were shown in Figure S6.…”

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confidence: 99%

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Ultrastable Bioderived Organic Anode Induced by Synergistic Coupling of Binder/Carbon-Network for Advanced Potassium-Ion Storage

Zhang

Huang

et al. 2022

Nano Lett.

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Bioderived molecules have been identified as viable anodes for organic potassium-ion batteries (OPIBs) due to the abundance of the necessary natural resources, their high capacity, and their sustainability. However, the high solubility and the inherent nonconductivity cause serious capacity decay and large voltage hysteresis. Here, the biomass molecule juglone was cross-linked with a carbon nanotube network, coupling and cooperating with sodium alginate binder (J@CNT-SA), and was proposed to inhibit small molecule dissolution via weak intermolecular interactions. The synergistic effect of hydrogen bonding and π−π stacking is proven for its outstanding reversible high capacities (262 mA h g −1 at 0.05 A g −1 ), and a remarkable long life span with capacity retention of 77% over 5000 cycles. Further in situ Fourier transform infrared spectroscopy (FTIR) was performed to reveal the electrochemical mechanism. The feasibility of juglone as an anode for PIBs paves the way for other natural organic small molecules to be investigated as potential energy storage materials.

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confidence: 99%

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confidence: 99%

Ultrastable Bioderived Organic Anode Induced by Synergistic Coupling of Binder/Carbon-Network for Advanced Potassium-Ion Storage

Zhang

Huang

et al. 2022

Nano Lett.

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“…The binding mode between complex and BSA by comparing the value and the sign of thermodynamic parameters [ 83 ] could be deduced as electrostatic interactions, van der Waals forces, and hydrogen bonding or hydrophobic interactions. Equations and [ 84 ] are used:

italicln ((), \frac{K_{2}}{K_{1}}) goodbreak= ((), \frac{1}{T_{1}} goodbreak- \frac{1}{T_{2}}) \frac{ΔH}{R}

ΔG goodbreak= ΔH goodbreak- TΔS goodbreak= goodbreak- RTlnK

where K 1 , K 2 = the binding constants at T 1 , T 2 , respectively, ΔH = enthalpy changes, ΔG = the free energy change, ΔS = entropy changes, and R = the gas constant.…”

Section: Resultsmentioning

confidence: 99%

“…The binding mode between complex and BSA by comparing the value and the sign of thermodynamic parameters [83] could be deduced as electrostatic interactions, van der Waals forces, and hydrogen bonding or hydrophobic interactions. Equations 4 and 5 [84] are used: ln…”

Section: Thermodynamic Parametersmentioning

confidence: 99%

A new heterotrimetallic sandwich‐like Cu^II–La^III–Cu^II (3d–4f–3d) cluster as a model anticancer drug in interaction with FS‐DNA and BSA and as a new artificial catalyst for catecholase activity

Keshavarzian

Asadi

Poupon

et al. 2022

Applied Organom Chemis

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A new heterotrimetallic sandwich-like Cu II -La III -Cu II cluster, [(valpn) 2 Cu 2 La (NO 3 ) 2 ]NO 3 (H 2 O) 1.8 , (H 2 valpn = 1,3-propanediylbis(2-iminomethylene-6-methoxy-phenol)), was synthesized by the reaction of [Cu(valpn)] with La (NO 3 ) 3 .6H 2 O (1:1 M ratio) at room temperature. The resulted cluster was characterized by X-ray diffraction, UV-Vis and IR spectroscopy, and elemental analysis (CHN). The crystal structure of the cluster revealed that La(III) ion was sandwiched between two [Cu(valpn)] moieties and located in the open compartments of two copper Schiff base complexes and being surrounded by 12 oxygen atoms. This cluster complex, as a model anticancer drug, was investigated in interaction with fish sperm deoxyribonucleic acid (FS-DNA) using docking study and experimental methods such as fluorescence and UV-Vis spectroscopy, circular dichroism spectroscopy (CD), cyclic voltammetry (CV), viscosity measurements, and agarose gel electrophoresis. These investigations suggested intercalative interaction between the cluster complex and FS-DNA.Plasma proteins are other targets for the anticancer drugs, so the clusterbovine serum albumin (BSA) interaction was also investigated. For evaluating the binding, Stern-Volmer constants (K SV ) and the number of binding sites (n) were calculated. It was proposed that the electrostatic interaction was the main force in the cluster-BSA binding. Cytotoxic activity was assayed by MTT assay toward LACaP, MCF-7, and HeLa cancer cell lines. The IC 50 values of the cluster for HeLa and LACaP cell lines were lower than for MCF-7 cell lines. The docking studies were also performed for cluster-BSA and cluster-DNA interactions. The cluster was also investigated as an artificial enzyme in catechol oxidase activity, and kinetics of the oxidation of 3,5-di-tert-butylcatechol catalyzed by the cluster was studied.

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“…In fact, drugs that interact with DNA in vivo can also interact outside the human body [9], so the mechanism of action of both occurring in vivo can be predicted by studying the interaction between DNA and drugs in vitro. In practical studies, researchers prefer to use calf thymus DNA (ctDNA) instead of human DNA for experiments, which is attributed to the easy availability of ctDNA and its close structural similarity to mammalian DNA [10]. In this paper, we have studied and analyzed the interaction mechanism between BENDA and ctDNA using UV-vis, Confocal Raman spectroscopy and Molecular docking, and analyzed the interaction pattern and binding sites in detail at the single molecule level.…”

Section: Introductionmentioning

confidence: 99%

Interaction between anticancer drug bendamustine and calf thymus DNA with spectroscopy at the single-molecule level

Yao¹,

Zuo²,

Gong³

et al. 2022

Thirteenth International Conference on Information Optics and Photonics (CIOP 2022)

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Bendamustine (BENDA) has both alkylating and purinergic antitumor activities and remains effective in some cancers that have developed drug resistance, and there are few studies on the interaction mechanism of BENDA with DNA. In this paper, the interaction mechanism between BENDA and calf thymus DNA (ctDNA) was systematically investigated at the single molecular level, mainly by using ultraviolet-visible spectroscopy (UV-vis), Confocal Raman spectroscopy, and molecular docking. In UV-vis absorption spectroscopy experiments, the effects of ctDNA solution concentration, temperature, time and Na+ ions on the spectral production were investigated, respectively, and the experimental results showed that the interaction mode between BENDA and ctDNA was external bonding, i.e., groove binding and electrostatic binding. In addition, the disappearance and shift of the corresponding characteristic peaks in the Raman peaks indicate that BENDA interacts mainly with the phosphate backbone and base G of the ctDNA molecule, and causes some shifts in other bases and deoxyribose. Molecular docking simulations show that BENDA binds in the minor groove region of DNA and that the N and O atoms in the BENDA structure form intermolecular hydrogen bonds with base G, respectively. The results of this paper help to understand the mechanism of action of anti-cancer drugs and provide some reference for the development of new drugs with less toxic side effects.

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Study the interaction between juglone and calf thymus DNA by spectroscopic and molecular docking techniques

Cited by 18 publications

References 36 publications

Ultrastable Bioderived Organic Anode Induced by Synergistic Coupling of Binder/Carbon-Network for Advanced Potassium-Ion Storage

Ultrastable Bioderived Organic Anode Induced by Synergistic Coupling of Binder/Carbon-Network for Advanced Potassium-Ion Storage

A new heterotrimetallic sandwich‐like Cu^II–La^III–Cu^II (3d–4f–3d) cluster as a model anticancer drug in interaction with FS‐DNA and BSA and as a new artificial catalyst for catecholase activity

Interaction between anticancer drug bendamustine and calf thymus DNA with spectroscopy at the single-molecule level

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Study the interaction between juglone and calf thymus DNA by spectroscopic and molecular docking techniques

Cited by 18 publications

References 36 publications

Ultrastable Bioderived Organic Anode Induced by Synergistic Coupling of Binder/Carbon-Network for Advanced Potassium-Ion Storage

Ultrastable Bioderived Organic Anode Induced by Synergistic Coupling of Binder/Carbon-Network for Advanced Potassium-Ion Storage

A new heterotrimetallic sandwich‐like CuII–LaIII–CuII (3d–4f–3d) cluster as a model anticancer drug in interaction with FS‐DNA and BSA and as a new artificial catalyst for catecholase activity

Interaction between anticancer drug bendamustine and calf thymus DNA with spectroscopy at the single-molecule level

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A new heterotrimetallic sandwich‐like Cu^II–La^III–Cu^II (3d–4f–3d) cluster as a model anticancer drug in interaction with FS‐DNA and BSA and as a new artificial catalyst for catecholase activity