Hydrogen-bond facilitated intramolecular proton transfer in excited state and fluorescence quenching mechanism of flavonoid compounds in aqueous solution

Zhong, Yingqian; Chen, Yan; Feng, Xia; Sun, Yan; Shen, Chen; Li, Xiao‐Zeng; Jin, Xiaoning; Zhao, G.

doi:10.1016/j.molliq.2020.112562

Cited by 42 publications

(10 citation statements)

References 54 publications

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“…Interactions between COFs and spike proteins and the conformational stability of these complexes were firstly assessed by calculating the number of hydrogen bonds [ 36 ]. The fact is that hydrogen bonds are the most durable and stable intermolecular bonds, which are formed between hydrogen atoms and electronegative atoms such as oxygen and nitrogen [ 37 , 38 ]. The greater the hydrogen bonds created, the more positive the influence of COFs on the deformation of the spike protein, which is considered as one of the best ways to prevent the protein and ACE2 from interacting will result.…”

Section: Resultsmentioning

confidence: 99%

Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2

Jahromi

Solhjoo

Ghasemi

et al. 2022

Materials Chemistry and Physics

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Section: Resultsmentioning

confidence: 99%

Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2

Jahromi

Solhjoo

Ghasemi

et al. 2022

Materials Chemistry and Physics

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“…This type of bonds can be formed not only between the molecules of the same substance, but also between two different molecules. One H atom and the pair of non-common electron molecules participate to form a H-bond [54][55][56].…”

Section: Hydrogen Interactions Of Urea and Fullerenesmentioning

confidence: 99%

Molecular insight into optimizing the N- and P-doped fullerenes for urea removal in wearable artificial kidneys

Jahromi

Zandi

Khedri

et al. 2021

J Mater Sci: Mater Med

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Urea is the result of the breakdown of proteins in the liver, the excess of which circulates in the blood and is adsorbed by the kidneys. However, in the case of kidney diseases, some products, specifically urea, cannot be removed from the blood by the kidneys and causes serious health problems. The end-stage renal disease (ESRD) patients are not able to purify their blood, which endangers their life. ESRD patients require dialysis, a costly and difficult method of urea removal from the blood. Wearable artificial kidneys (WAKs) are consequently designed to remove the waste from blood. Regarding the great amount of daily urea production in the body, WAKs should contain strong and selective urea adsorbents. Fullerenes—which possess fascinating chemical properties—have been considered herein to develop novel urea removal adsorbents. Molecular dynamics (MD) has enabled researchers to study the interaction of different materials and can pave the way toward facilitating the development of wearable devices. In this study, urea adsorption by N-doped fullerenes and P-doped fullerenes were assessed through MD simulations. The urea adsorption was simulated by five samples of fullerenes, with phosphorous and different nitrogen dopant contents. For comparing the urea adsorption capacity in the performed simulations, detailed characteristics—including the energy analysis, radius of gyration, radial distribution function (RDF), root-mean-square fluctuation (RMSD), and H-bond analyses were investigated. It had been determined that the fullerene containing 8% nitrogen—with the highest reduction in the radius of gyration, the maximum RDF, a high adsorption energy, and a high number of hydrogen bonds—adsorbs urea more efficiently.

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“…A strong drug-carrier interaction can result in proper drug transfer while preventing drug release in unwanted sites. A strong interaction should be formed between the drug and the polymeric nano-carrier to transfer the drug to target cells [53][54][55] . In this regard, the H-bond analysis can examine the number of H-bonds formed during the simulation time.…”

Section: Investigation Of Drug-nano-carrier Hydrogen Interactionsmentioning

confidence: 99%

Interfacial Engineering of Smart Polymer Self-Assembly Using Doped-Nanostructures for Constructing Stable Nano-Carriers

Arabmarkadeh¹,

Mortezaei²,

Mirzaasadi³

et al. 2021

Preprint

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Nowadays, nanotechnology has been developed in various fields of treatment, including cancer treatment. Since the prevalence of different types of cancer has risen, and currently available cancer treatments such as chemotherapy and radiotherapy may cause serious side effects. In this regard, researchers have made considerable efforts to encourage the creation and make strides in treating this deadly disease. Meanwhile, nanotechnology has become widespread, and various nanomaterials, including nanoparticles, have been extensively used to transfer the drug to the targeted sites. Recently, many drug delivery systems have been developed based on nanoparticles, and various substances have been employed as drug stimulants or enhancers to improve the treatment effectiveness, stability, and safety of anticancer drugs. In this paper, the drug delivery capability of three new categories of carbon nanoparticles (i.e., Fullerenes, nanosheets, and Carbon Nano Tubes (CNTs)) was investigated by Molecular Dynamics (MD) simulation. Energy, Gyration Radius (Rg), Hydrogen bond (H-Bond), Radial Distribution Function (RDF), and Solvent Accessible Surface Area (SASA) analyses have been used to compare the studied nanoparticles. The Boron Carbon Nitride (BCN) nanosheet simulation exhibited the lowest drug particle Contact Area, the highest RDF, the most inferior reduction in the Rg, the highest number of H-Bonds, and the highest drug adsorption energy. Thus, BCN nanosheet was introduced as the best nanoparticle for drug delivery purposes.

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Hydrogen-bond facilitated intramolecular proton transfer in excited state and fluorescence quenching mechanism of flavonoid compounds in aqueous solution

Cited by 42 publications

References 54 publications

Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2

Atomistic insight into 2D COFs as antiviral agents against SARS-CoV-2

Molecular insight into optimizing the N- and P-doped fullerenes for urea removal in wearable artificial kidneys

Interfacial Engineering of Smart Polymer Self-Assembly Using Doped-Nanostructures for Constructing Stable Nano-Carriers

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