Molecular dynamics simulations of the adsorption of amino acids on the hydroxyapatite {100}-water interface

Zhang, Zhi-sen; Pan, Haihua; Tang, Ruikang

doi:10.1007/s11706-008-0046-0

Cited by 12 publications

(10 citation statements)

References 42 publications

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“…Molecular dynamic (MD) simulations can investigate organic-inorganic interfaces at the atomic level; therefore, it can provide us useful information relative to the adsorption energy and adsorption sites of AAs to HA. Zhang et al [26] used MD simulations to investigate the adsorption of the different types of AAs on the (100) face of HA. Their results indicate that the AAs occupy the vacant Ca and P sites of the growing HA (100) surfaces mainly through their amino and carboxylate groups, thus inhibiting HA growth along (100) direction.…”

Section: Amino Acids Bound To Surfacesmentioning

confidence: 99%

“…In vitro studies show that charged AAs have very different effects on HA crystallization if they are dissolved [6,18 -28] or bound to a surface [8]. AAs dissolved in a solution can either chelate the Ca 2þ and PO 4 32 ions in solution or cover the surface of nascent HA nuclei, thus inhibiting its further growth [6,[18][19][20][21][22][23][24][25][26][27][28]. On the other hand, AAs bound to surfaces are able to promote HA crystallization by attracting Ca 2þ and PO 4 32 ions, thus creating a local supersaturated environment that promotes heterogeneous nucleation of HA [8].…”

Section: In Vitro Studies Of the Effect Of Individual Amino Acids On Hydroxyapatite Mineralizationmentioning

confidence: 99%

“…This is attributed to the ability of these functional groups to attract Ca 2þ and PO 4 32 ions, thus increasing the degree of local supersaturation with respect to calcium phosphate precipitation at regions close to the surfaces [50,53]. While there have been many studies investigating the inhibitory effect of AAs dissolved in solution on HA mineralization [6,[18][19][20][21][22][23][24][25][26][27][28], the effect of AAs bound to surfaces has been subject of just a few studies [8,55,56]. Rautaray et al [8] investigated HA precipitation in the presence of Aspcapped gold nanoparticles (figure 4).…”

Section: Amino Acids Bound To Surfacesmentioning

confidence: 99%

“…However, the molecular level details of biomineralization are difficult to investigate by experimental techniques exclusively. In the last few decades, sophisticated experimental techniques have been successfully coupled with computational techniques to model the mineralization of HA in the presence of AAs [11,26,62,63]. Molecular dynamic (MD) simulations can investigate organic-inorganic interfaces at the atomic level; therefore, it can provide us useful information relative to the adsorption energy and adsorption sites of AAs to HA.…”

Section: Amino Acids Bound To Surfacesmentioning

confidence: 99%

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The role of amino acids in hydroxyapatite mineralization

Tavafoghi¹,

Cerruti²

2016

J. R. Soc. Interface.

209

147

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Polar and charged amino acids (AAs) are heavily expressed in noncollagenous proteins (NCPs), and are involved in hydroxyapatite (HA) mineralization in bone. Here, we review what is known on the effect of single AAs on HA precipitation. Negatively charged AAs, such as aspartic acid, glutamic acid (Glu) and phosphoserine are largely expressed in NCPs and play a critical role in controlling HA nucleation and growth. Positively charged ones such as arginine (Arg) or lysine (Lys) are heavily involved in HA nucleation within extracellular matrix proteins such as collagen. Glu, Arg and Lys intake can also increase bone mineral density by stimulating growth hormone production. In vitro studies suggest that the role of AAs in controlling HA precipitation is affected by their mobility. While dissolved AAs are able to inhibit HA precipitation and growth by chelating Ca 2þ and PO 4 32 ions or binding to nuclei of calcium phosphate and preventing their further growth, AAs bound to surfaces can promote HA precipitation by attracting Ca 2þ and PO 4 32 ions and increasing the local supersaturation. Overall, the effect of AAs on HA precipitation is worth being investigated more, especially under conditions closer to the physiological ones, where the presence of other factors such as collagen, mineralization inhibitors, and cells heavily influences HA precipitation. A deeper understanding of the role of AAs in HA mineralization will increase our fundamental knowledge related to bone formation, and could lead to new therapies to improve bone regeneration in damaged tissues or cure pathological diseases caused by excessive mineralization in tissues such as cartilage, blood vessels and cardiac valves.

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Section: Amino Acids Bound To Surfacesmentioning

confidence: 99%

Section: In Vitro Studies Of the Effect Of Individual Amino Acids On Hydroxyapatite Mineralizationmentioning

confidence: 99%

Section: Amino Acids Bound To Surfacesmentioning

confidence: 99%

Section: Amino Acids Bound To Surfacesmentioning

confidence: 99%

See 2 more Smart Citations

The role of amino acids in hydroxyapatite mineralization

Tavafoghi¹,

Cerruti²

2016

J. R. Soc. Interface.

209

147

View full text Add to dashboard Cite

show abstract

“…While several researchers have analysed the inhibitory effect of AAs dissolved in solution on HA mineralization [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18], the effect of AAs bound to surfaces has been the subject of just a few studies [19][20][21][22][23][24][25]; in most papers, researchers analysed the effect of molecules with functionalities simulating those found in protein [22][23][24][25]. Rautaray et al investigated HA precipitation in the presence of aspartic acid (Asp)-capped gold nanoparticles [19] and showed that HA precipitation was promoted in the presence of Asp due to the interaction between the COOH groups from Asp and the Ca 2þ ions.…”

Section: Introductionmentioning

confidence: 99%

Hydroxyapatite formation on graphene oxide modified with amino acids: arginine versus glutamic acid

Tavafoghi¹,

Brodusch²,

Gauvin³

et al. 2016

J. R. Soc. Interface.

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Hydroxyapatite (HA, Ca 5 (PO 4 ) 3 OH) is the main inorganic component of hard tissues, such as bone and dentine. HA nucleation involves a set of negatively charged phosphorylated proteins known as non-collagenous proteins (NCPs). These proteins attract Ca 2þ and PO 4 32 ions and increase the local supersaturation to a level required for HA precipitation. Polar and charged amino acids (AAs) are highly expressed in NCPs, and seem to be responsible for the mineralizing effect of NCPs; however, the individual effect of these AAs on HA mineralization is still unclear. In this work, we investigate the effect of a negatively charged (Glu) and positively charged (Arg) AA bound to carboxylated graphene oxide (CGO) on HA mineralization in simulated body fluids (SBF).Our results show that Arg induces HA precipitation faster and in larger amounts than Glu. We attribute this to the higher stability of the complexes formed between Arg and Ca 2þ and PO 4 32 ions, and also to the fact that Arg exposes both carboxyl and amino groups on the surface. These can electrostatically attract both Ca 2þ and PO 4 32 ions, thus increasing local supersaturation more than Glu, which exposes carboxyl groups only.

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L-serine combined with carboxymethyl chitosan guides amorphous calcium phosphate to remineralize enamel

Wang,

Zhang,

Liu

et al. 2023

J Mater Sci: Mater Med

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The aim of this study is to investigate a robust and stable calcium-phosphorus system to remineralize human early enamel caries lesions with nanocomplexes of carboxymethyl chitosan/L-serine/amorphous calcium phosphate (CMC-Ser-ACP) to develop an effective method for mimicking the amelogenin (AMEL) mineralization pattern through ACP assembly. A CMC-Ser-ACP nanocomplex solution was first synthesized by a chemical precipitation method, and then 1% sodium hypochlorite (NaClO) was added to induce ACP phase formation. The morphologies of the nanocomplexes were characterized by transmission electron microscopy (TEM), and zeta potential analysis and Fourier transform infrared spectroscopy (FTIR) were performed to detect surface charge and functional group changes. The subtle changes of the demineralized enamel models induced by the remineralization effect were observed by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The CMC-Ser-ACP nanocomplex solution could be preserved without any precipitation for 45 days. After the application of NaClO and through the guidance of Ser, ACP nanoparticles transformed into relatively orderly arranged hydroxyapatite (HAP) crystals, generating an aprismatic enamel-like layer closely integrated with the demineralized enamel, which resulted in enhanced mechanical properties for the treatment of early enamel caries lesions. The CMC-Ser-ACP nanocomplex solution is a remineralization system with great solution stability, and when NaClO is added, it can rapidly regenerate an aprismatic enamel-like layer in situ on the demineralized enamel surface. This novel remineralization system has stable chemical properties and can greatly increase the therapeutic effects against early enamel caries. Graphical Abstract

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Molecular dynamics simulations of the adsorption of amino acids on the hydroxyapatite {100}-water interface

Cited by 12 publications

References 42 publications

The role of amino acids in hydroxyapatite mineralization

The role of amino acids in hydroxyapatite mineralization

Hydroxyapatite formation on graphene oxide modified with amino acids: arginine versus glutamic acid

L-serine combined with carboxymethyl chitosan guides amorphous calcium phosphate to remineralize enamel

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