3.1.Protein preparationThe download

3.1.Protein preparation
The downloaded protein had some problems , so preparation of protein was needed before
docking . This was done in the protein preparation wizard from the workflow menu following
the method prescribed by Schrodinger 2012 user manual.
3.2.Ligand Preparation : The initial structures of all the ligands were drawn with Chem-
Draw ultra 8.0 and the structures were optimized on Chem3D ultra 8.0. The structures were
exported to Maestro 9.3 of Schrodinger 2012 version software . The optimization of the
structures were again done on the glide panel. They were directly used as a ligand for the
docking without any further preparation.
3.3.Receptor Grid Generation
Receptor grid of the prepared IFK9 protein was generated before docking following the
prescribed method before docking.
The docking of the ligands to the generated receptor grid was carried out without imposing
any constraint. The docking pose, binding energy and details of other interactions including
the ligand interaction diagram, were visualized on the monitor.
The drug properties were determined on the quick prop protocol of the same software and
five most similar drugs were identified.

Results (Indonesian) 1:

Persiapan 3.1.proteinProtein download memiliki beberapa masalah, jadi persiapan protein yang dibutuhkan sebelumdocking. Ini dilakukan di wizard persiapan protein dari alur kerja menu berikutmetode yang ditentukan oleh Schrödinger 2012 manual pengguna.3.2.ligand persiapan: struktur awal semua ligan digambar dengan Chem -Menggambar ultra 8,0 dan struktur yang dioptimalkan pada Chem3D 8,0 ultra. Struktur yangdiekspor ke perangkat lunak versi 9.3 Maestro Schrödinger 2012. Optimasistruktur lagi dilakukan pada panel meluncur. Mereka langsung digunakan sebagai ligan untukdocking tanpa persiapan apapun lebih lanjut.3.3.receptor Grid generasiGrid reseptor protein IFK9 siap dibuat sebelum docking berikutmetode ditentukan sebelum docking.Docking ligan ke grid dihasilkan reseptor dilakukan tanpa memaksakansetiap kendala. Docking pose, energi pengikatan dan rincian interaksi lain termasukligan interaksi diagram, yang divisualisasikan pada monitor.Sifat obat ditentukan pada protokol prop cepat dari perangkat lunak yang sama danlima obat yang paling mirip diidentifikasi.