Salt-bridge adsorption of the SN15 peptide and its mutants on the HAP(001) surface.
Because of the high prevalence and ability to rapidly break the enamel, [6] it is important to develop the effective treatment and prevention methods. Unfortunately, up to now, there is no mature standard method for the treatment of enamel erosion. Although the use of fluorinated dental products can inhibit the occurrence of enamel erosion to a certain extent, [7] yet it does not solve the problem from the root.There are several natural protective mechanisms for tooth demineralization in human saliva and the formation of acquired pellicle (AP) is one of them. AP is a membrane formed onto the surface of teeth in saliva, including some lipids and glycoproteins. [8] As a natural barrier, AP can prevent the direct contact between enamel and food acid. Under acidic condition, the diffusion rate of phosphate and calcium ions (Ca 2+ ) into surrounding saliva decreases significantly, thus preventing enamel demineralization. [9] Statherin (SN) is an important protein for AP, which can selectively adsorb on enamel surface. [10] It is composed of 43 amino acids and has a high degree of structural and charge asymmetry. SN can effectively inhibit the excessive precipitation of calcium phosphate and maintain saliva as a supersaturated solution of Ca 2+ and phosphorus ions. It can also promote enamel remineralization when enamel is demineralized. [11] Early results showed that the high negatively charged density at N-terminus of SN and the α-helix structure composed of the first 15 residues were the key factors for its adsorption on the HAP surface. [11a] In addition, its N-terminus pre-hexapeptide D-pS-pS-EEK (pS denotes the phosphoserine) could also form α-helix structure and adsorb on HAP, and its variant DDDEEK also had similar adsorption capacity. [12] However, a molecular understanding of adsorption process of SN on HAP surface is lacking. Currently, some researchers have attempted to utilize the molecular-level simulation method to study the adsorption mechanism of protein on HAP surface. Hoff et al. [13] used molecular dynamics (MD) method to quantify the binding free energies of 20 natural amino acids and citrate ions on HAP surface, and found that citrate has the highest affinity to HAP, followed by charged residues, while amino acids without ionic side groups exhibit weak binding to HAP. Basu et al. [14] investigated the influence of electrical stimuli on fibronectin (FN) adsorption on HAP surface using the MD simulation method, and found that the charged residues contributed majorly to FN adsorption, and the adsorption was significantly affected by electric field strength. Moreover, Statherin (SN) is an important protein that can adsorb on enamel to maintain calcium ions balance and promote biomineralization in the human oral cavity. In this work, parallel tempering Monte Carlo simulation and all-atom molecular dynamics simulation are combined to study the behavior of SN adsorbed on the hydroxyapatite (HAP) (001) surface. The results indicate that SN can "anchor" on HAP (001) surface by its Asp1 and Sep2 with "head...
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.