Pengaruh Koenzim dan Kofaktor Protein Target Reduktase Aldosa dalam Docking Molekular Menggunakan DOCK6
Keywords:
Koenzim, Kofaktor, DOCK6, aldosereductase, Grid-Scoredan Amber-ScoreAbstract
Kofaktor dan koenzim memiliki peran penting dalam mekanisme aksi obat di dalam tubuh. Molekul air telah terbukti memberikan pengaruh terhadap konformasi akhir ligan dalam uji insilico. Kajian ini ditujukan untuk memotret pengaruh koenzim dan kofaktor terhadap hasil dockingmolekular dengan studi kasus protein reduktase aldosa. Ketiga protein aldosereductase diunduh dari database bank protein (RCSB PDB). Kelompok senyawa uji dipilih dan diunduh dari databasePubChem berdasarkan informasi dari laman bindingdb.org. Software DOCK versi 6.9 digunakan untuk mendapatkan hasil interaksi ligan dan protein setelah dilakukan dockingmolekular yang dinyatakan dalam Grid-Score dan Amber-Score. Hanya terdapat satu senyawa native dengan konformasi ruang hasil docking mode rigid dan fleksibel menyerupai hasil pengukuran kristalografinya. Kedua protein target lainnya memiliki nilai Hungarianrootmeansquaredeviation (RMSDh) kurang dari 5 pada mode rigid saja. Hal yang sama juga didapati pada hasil rescoringnative dengan Amber-Score untuk mode fleksibel salah satu protein dan nilai RSD antar perlakuan diperoleh lebih dari 5%, sedangkan nilai Grid-Score ketiga native memperlihatkan hasil yang tidak berbeda antar perlakuan untuk kedua mode. Urutan tiga terbaik senyawa uji hasil docking memperlihatkan hasil yang berbeda termasuk nilai skoring ketiganya pada beda perlakuan kecuali nilai Grid-Score mode fleksibel.
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