Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University, Indonesia
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@article{JKSA18243, author = {Imelda Saragih and Parsaoran Siahaan}, title = {Kitosan sebagai Bahan Dasar Drug Delivery: Studi Interaksi antara Segmen Dimer Kitosan dengan Dipeptida Ac-AD-NH2 dan Ac-PV-NH2 secara Komputasi AB-Initio}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {17}, number = {2}, year = {2014}, keywords = {drug delivery; peptida kaherin; tight junction; kuantum ab inito; ADT-6}, abstract = {Telah dilakukan penelitian tentang optimasi dan interaksi antara molekul dipeptida dan dimer kitosan. Penelitian ini bertujuan untuk mempelajari pembukaan pada junction antar sel yang dilakukan dengan cara memodulasi peptida penyusun khaderinnya. Junction antar sel tersusun atas khaderin-khaderin yang terikat pada membran sel atau disebut dengan istilah trans-membran. Peptida yang digunakan berasal dari sekuens ADT-6 (Ac-ADTPPV-NH 2 ) yaitu Ac-AD-NH 2 dan Ac-PV-NH2. Penelitian ini dilakukan dengan metode kuantum ab initio pada tingkat teori dan basis set HF/6-31 G(d,p). Hasil penelitian menunjukkan energi potensial interaksi yang lebih stabil yaitu interaksi dimer kitosan dengan Ac-AD-NH 2 konfigurasi 1 sebesar -78,1168 kJ mol -1 Ǻ sedangkan interaksi dimer kitosan dengan Ac-AD-NH2 konfigurasi 2 sebesar -68,6297 kJ mol -1 . Segmen dimer kitosan dengan Ac-PV-NH2 konfigurasi 1 yang memiliki energi potensial interaksi sebesar -21,6289 kJ mol-1 sedangkan segmen dimer kitosan dengan Ac-PV-NH2 konfigurasi 2 yang memiliki energi potensial interaksi sebesar -57,6373 kJ mol -1 . Kesimpulan adalah interaksi yang lebih stabil antara segmen dimer kitosan dengan peptida Ac-AD-NH2 dan Ac-PV-NH 2 terjadi pada konfigurasi 1 dan 2. Aplikasi ke depannya, energi interaksi ini dapat digunakan untuk memprediksikan pelepasan peptida dari kitosan.}, issn = {2597-9914}, pages = {58--64} doi = {10.14710/jksa.17.2.58-64}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/18243} }
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Ab-initio computational study of noncovalent interaction between peptide and alkaline metal ions on HF/6-31 G** level
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