Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University, Indonesia
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@article{JKSA18806, author = {Diky Yopianto and Marta Sipangkar and Rikno Budiyanto and Parsaoran Siahaan}, title = {Studi Interaksi antara Segmen Dimer Kitosan dengan Peptida Ac-CA-NH2 dan Ac-TP-NH2 secara Komputasi Ab-Initio}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {19}, number = {3}, year = {2016}, keywords = {drug delivery; peptida; kuantum ab inito; ADTC1}, abstract = {Salah satu faktor yang mempengaruhi sistem drug delivery dengan kitosan adalah kekuatan binding antara kitosan dengan ADTC1. Interaksi antara molekul kitosan dengan ADTC1 adalah melalui gugus –OH dan –NH 2 pada monomer kitosan dengan gugus –Ac dan –NH 2 pada monomer asam amino A, C, T, dan P pada peptida ADTC1. Telah dipelajari interaksi antara molekul Ac-CA-NH 2 dan Ac-TP-NH 2 penyusun peptida ADTC1 (Ac-CADTPPVC-NH 2 ) dengan dimer kitosan. Konfigurasi interaksi yang lebih disukai atau lebih stabil dapat diperkirakan melalui interaksi komponen penyusun kitosan dan komponen penyusun peptida ADTC1 tersebut. Penelitian dibatasi pada dimer kitosan dan peptida Ac-CA-NH 2 dan Ac-TP-NH 2 . Tujuan penelitian adalah untuk menentukan energi interaksi antara peptida Ac-CA-NH 2 dan Ac-TP-NH 2 dengan segmen dimer kitosan. Penelitian dilakukan dengan metode kuantum ab initio pada tingkat teori dan basis set HF/6-31 G(d,p). Hasilnya adalah energi interaksi konfigurasi-1 dan konfigurasi-2 antara dimer kitosan dengan peptida Ac-CA-NH 2 masing-masing adalah -26,144 kJ mol -1 dan -66,5296 kJ mol -1 dengan panjang ikatan-H yang terbentuk rata-rata 2,010 Ǻ. Sedangkan energi interaksi konfigurasi-1 dan konfigurasi-2 antara dimer kitosan dengan peptida Ac-TP-NH 2 masing-masingadalah sebesar -41,5616 kJ mol -1 dan -54,7272 kJ mol -1 dengan panjang ikatan-H yang terbentuk rata-rata 2,053 Ǻ. Kesimpulannya adalah energi interaksi cukup besar sehingga kitosan dapat menjadi sistem delivery bagi ADTC1, dan terdapat berbagai konfigurasi dengan energi interaksi yang berbeda yang diduga sebagai dasar pelepasan secara berkala peptida ADTC1 pada sistem delivery matrik kitosan.}, issn = {2597-9914}, pages = {118--125} doi = {10.14710/jksa.19.3.118-125}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/18806} }
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