Studi Biofisika dan Kimia Molekuler terhadap Termostabilitas Enzim PETase melalui Simulasi Dinamika Molekuler Multitemperatur
Authors
Achmad Ramadhanna'il Rasjava , Rahmad Oktafiansyah , Tanto Budi Susilo , Nawwal HikmahPublished:
2025-09-11Issue:
Vol. 6 No. 3 (2025): AgustusKeywords:
PETase; Termostabilitas; Simulasi Dinamika Molekuler; RMSD, Biodegradasi Plastik.Abstract
Pencemaran plastik akibat akumulasi poli(etilena tereftalat) (PET) menjadi tantangan lingkungan global yang mendesak. Enzim PETase memiliki potensi dalam upaya bioremediasi plastik melalui proses degradasi enzimatis, namun aplikasinya masih terkendala oleh rendahnya stabilitas termal. Penelitian ini bertujuan untuk mengevaluasi stabilitas struktural dan termodinamika enzim PETase pada berbagai variasi temperatur menggunakan metode simulasi dinamika molekuler (molecular dynamics/MD) berbasis perangkat lunak GROMACS. Perlakuan temperatur yang digunakan meliputi 300 K, 310 K, 373 K, 440 K, dan 500 K untuk merepresentasikan kondisi temperatur ruang, fisiologis, hingga ekstrem. Analisis dilakukan terhadap parameter RMSD, RMSF, radius girasi (Rg), jumlah ikatan hidrogen, luas permukaan yang dapat diakses pelarut (solvent accessible surface area, SASA), energi total sistem, serta evaluasi konformasi visual melalui snapshot struktur 3D. Hasil simulasi menunjukkan bahwa PETase tetap stabil pada 300 K dan 310 K, namun mulai mengalami destabilisasi struktural pada 373 K. Perubahan struktural yang signifikan, termasuk unfolding protein dan peningkatan paparan permukaan hidrofobik, diamati pada 440 K dan 500 K. Studi ini memberikan informasi biofisika molekuler penting terkait batas toleransi termal PETase, yang dapat menjadi referensi dalam pengembangan varian enzim dengan termostabilitas yang lebih tinggi untuk aplikasi bioteknologi lingkungan.References
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