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<p>This study explores the degradation behavior of PGA/TMC and PGA/PCL copolymer surgical sutures under different pH conditions using an integrative approach that combines Mach-Zehnder interferometric technique with molecular modeling. The optical interferometry with molecular modeling enables one to understand better the long-term mechanical properties and molecular analysis of the PGA/TMC and PGA/PCL sutures in different pH solutions, thereby broadening the knowledge of surgically implanted sutures behavior under normal and abnormal physiological conditions. Mechanical behavior was assessed through phase mapping and birefringence analysis at pH 5 and 7 over 10- and 20-day periods. 3D refractive index profiles revealed internal structural changes. Density Functional Theory (DFT) and PM6 semiempirical methods analyzed electronic properties, including HOMO-LUMO gaps, 3D contour mapping, FTIR simulations, and structure–property relationship (SPR) Descriptors. Global reactivity descriptors such as ionization potential (I) and electron affinity (A) were also calculated. Results of global reactivity descriptors revealed that PGA/TMC suture exhibited higher chemical hardness and lower electrophilicity than PGA/PCL, indicating greater stability and lower reactivity. Notably, under acidic conditions, PGA/PCL showed an extremely low HOMO–LUMO gap (0.35&#xa0;eV) and a very high electrophilicity index (96.94&#xa0;eV), signifying high chemical reactivity and susceptibility to degradation. Computational FTIR analysis indicated degradation and chain scission in both sutures under selected pH levels. SPR analysis revealed PGA/TMC suture’s volume remained stable (204.30 ų to 208.76 ų) across pH levels, whereas PGA/PCL suture’s volume increased in acidic media (189.11 ų) compared to neutral (184.33 ų). Therefore, this study offers valuable insights into the long-term mechanical behavior and stability of PGA/TMC and PGA/PCL sutures in various pH environments. Understanding the degradation patterns of the sutures is important for optimizing these suture materials in surgical applications.</p>

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Studying pH-induced degradation of PGA-based surgical sutures via molecular modeling and interferometry

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月29日

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  • Mohammed A. El-Bakary,
  • Aliaa A. Nafad,
  • Nayera M. El-Sayed

摘要

This study explores the degradation behavior of PGA/TMC and PGA/PCL copolymer surgical sutures under different pH conditions using an integrative approach that combines Mach-Zehnder interferometric technique with molecular modeling. The optical interferometry with molecular modeling enables one to understand better the long-term mechanical properties and molecular analysis of the PGA/TMC and PGA/PCL sutures in different pH solutions, thereby broadening the knowledge of surgically implanted sutures behavior under normal and abnormal physiological conditions. Mechanical behavior was assessed through phase mapping and birefringence analysis at pH 5 and 7 over 10- and 20-day periods. 3D refractive index profiles revealed internal structural changes. Density Functional Theory (DFT) and PM6 semiempirical methods analyzed electronic properties, including HOMO-LUMO gaps, 3D contour mapping, FTIR simulations, and structure–property relationship (SPR) Descriptors. Global reactivity descriptors such as ionization potential (I) and electron affinity (A) were also calculated. Results of global reactivity descriptors revealed that PGA/TMC suture exhibited higher chemical hardness and lower electrophilicity than PGA/PCL, indicating greater stability and lower reactivity. Notably, under acidic conditions, PGA/PCL showed an extremely low HOMO–LUMO gap (0.35 eV) and a very high electrophilicity index (96.94 eV), signifying high chemical reactivity and susceptibility to degradation. Computational FTIR analysis indicated degradation and chain scission in both sutures under selected pH levels. SPR analysis revealed PGA/TMC suture’s volume remained stable (204.30 ų to 208.76 ų) across pH levels, whereas PGA/PCL suture’s volume increased in acidic media (189.11 ų) compared to neutral (184.33 ų). Therefore, this study offers valuable insights into the long-term mechanical behavior and stability of PGA/TMC and PGA/PCL sutures in various pH environments. Understanding the degradation patterns of the sutures is important for optimizing these suture materials in surgical applications.