DOCKING MOLEKULER SENYAWA 5,5’-DIBROMOMETILSESAMIN

Authors

  • Andi Anugrah Pratama Fakultas Farmasi, Universitas Hasanuddin, Makassar
  • Yusnita Rifai Fakultas Farmasi, Universitas Hasanuddin, Makassar
  • Asnah Marzuki Fakultas Farmasi, Universitas Hasanuddin, Makassar

Abstract

Docking molekuler merupakan simulasi secara komputasi yang digunakan untuk memprediksi ikatan antara obat/ligan dan reseptor/protein dengan memasangkan suatu molekul kecil (ligan) pada sisi aktif dari reseptor, yang sampai saat ini banyak digunakan dalam proses penemuan dan pengembangan obat baru dengan aktivitas yang lebih baik. Penelitian ini bertujuan untuk melakukan docking molekul dan pemodelan struktur senyawa 5,5’-dibromometilsesamin yang diduga memiliki afinitas terhadap reseptor SMO. Pada penelitian ini, terlebih dahulu dilakukan pemodelan senyawa 5,5’-dibromometilsesamin dan dilakukan optimasi geometri senyawa 5,5’-dibromometilsesamin. Proses docking yang dilakukan melalui tahap preparasi ligan, preparasi reseptor dan simulasi docking. Proses preparasi ligan dilakukan dengan protonasi senyawa 5,5’-dibromometilsesamin. Proses preparasi reseptor dilakukan dengan menghapus molekul air pada reseptor kemudian dilakukan protonasi reseptor. Proses simulasi docking dilakukan setelah proses preparasi ligan dan reseptor telah selesai.  Hasil penelitian menunjukkan bahwa molekul 5,5’-dibromometilsesamin memiliki afinitas pada reseptor SMO (kode pdb 4O9R) dengan Docking score yaitu -7.8500 dan residu asam amino yang terikat yaitu Glu518.

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Published

2017-12-29

Issue

Vol. 21 No. 3 (2017): MFF

Section

Articles

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