Abstract:Exposed
collagen on the diseased vessel wall is crucial for arterial
thrombosis. The currently developed antithrombotic drugs mostly target
blood components such as platelets and suffer from the risk of bleeding.
Therefore, anticollagen therapy of covering the collagen surface was
proposed as an alternative in our previous study, and an antithrombotic
peptide LWWNSYY was designed and validated. However, its application
was hindered due to the poor water solubility. In the present study,
in order to develop a n… Show more
“…The binding free energy was calculated by the protocol that used in the literature 37,38 and our previous work. 16,18,19,39–41 The equations were described briefly as follows.Δ G bind = Δ G polar + Δ G nonpolar Δ G polar = Δ G elec + Δ G PB Δ G nonpolar = Δ G vdW + Δ G SASA …”
Section: Methodsmentioning
confidence: 99%
“…31 The D-amino acid structure was obtained in our previous work. 18,19 The protonation state of residues was set according to a pH of 7. The proteins were dissolved in physiological saline, where the water molecule was treated using a TIP3P model.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 99%
“…The binding free energy was calculated by the protocol that used in the literature 37,38 and our previous work. 16,18,19,[39][40][41] The equations were described briefly as follows.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 99%
“…12–15 In our previous work, the antithrombotic peptides LWWNSYY and lEKnsTy (lowercase letters represent d- amino acid residues) were designed targeting collagen, which were confirmed as being capable of binding on the collagen surface and thus inhibiting thrombus formation at the early stage of thrombus formation using both in vitro and in vivo experiments. 16–19 However, these results focused on the inhibition of thrombus formation, but did not have the function related to diagnosis.…”
Thrombosis can cause various cardiovascular diseases, which seriously endangers human life. Development of diagnostic and therapeutic reagents for thrombosis at an early stage would be helpful for the improvement of...
“…The binding free energy was calculated by the protocol that used in the literature 37,38 and our previous work. 16,18,19,39–41 The equations were described briefly as follows.Δ G bind = Δ G polar + Δ G nonpolar Δ G polar = Δ G elec + Δ G PB Δ G nonpolar = Δ G vdW + Δ G SASA …”
Section: Methodsmentioning
confidence: 99%
“…31 The D-amino acid structure was obtained in our previous work. 18,19 The protonation state of residues was set according to a pH of 7. The proteins were dissolved in physiological saline, where the water molecule was treated using a TIP3P model.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 99%
“…The binding free energy was calculated by the protocol that used in the literature 37,38 and our previous work. 16,18,19,[39][40][41] The equations were described briefly as follows.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 99%
“…12–15 In our previous work, the antithrombotic peptides LWWNSYY and lEKnsTy (lowercase letters represent d- amino acid residues) were designed targeting collagen, which were confirmed as being capable of binding on the collagen surface and thus inhibiting thrombus formation at the early stage of thrombus formation using both in vitro and in vivo experiments. 16–19 However, these results focused on the inhibition of thrombus formation, but did not have the function related to diagnosis.…”
Thrombosis can cause various cardiovascular diseases, which seriously endangers human life. Development of diagnostic and therapeutic reagents for thrombosis at an early stage would be helpful for the improvement of...
“…This strategy was established and successfully used to examine the protein interface in various systems including a collagen-GPIba complex. [41][42][43][44][45][46] Inhibitors targeting the vWF A1 domain were then designed based on the molecular interactions, followed by the screening and experimental validations.…”
Binding of platelets on vascular endothelia at the damaged site using von Willebrand factor (vWF) as a bridge is of great significance for platelet adhesion and subsequent arterial thrombosis. Molecular...
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