Abstract:The
development of antithrombotic peptides targeting collagen was
proven effective, and an effective antithrombotic peptide LEKNSTY
was obtained in part I. However, the plasma stability of LEKNSTY was
found to be not good enough. In this part, the LEKNSTY was further
optimized for improvement in plasma stability by substitution using d-amino acid residues. Two novel antithrombotic peptides LekNStY
and lEKnsTy were designed, where lowercase letters represent d-amino acid residues. Improvements in plasma stabili… 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][13][14][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][17][18][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][13][14][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][17][18][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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