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Abstrak :
HIV-1 (Human immunodeficiency virus tipe 1) adalah anggota famili retrovirus yang dapat menyebabkan penyakit AIDS ketika menginfeksi manusia. Epidemi AIDS adalah salah satu penyakit yang paling destruktif di zaman modern. Diperkirakan lebih dari 33 juta orang telah terinfeksi hingga tahun 2010. Berbagai penelitian perancangan obat yang mentarget berbagai enzim virus HIV terus dilakukan terutama enzim vital untuk reproduksi virus seperti transkriptase balik, integrase, dan protease. Penapisan virtual sebagai salah satu metode pendekatan in silico telah digunakan pada pencarian senyawa penuntun dari basis data senyawa library ataupun dari basis data bahan alam sebagai inhibitor HIV-1. Pada penelitian ini dilakukan penapisan virtual basis data senyawa tanaman obat di Indonesia pada transkriptase balik, integrase dan protease HIV-1. Penapisan dilakukan menggunakan piranti lunak GOLD, AutoDock dan AutoDock Vina. Berdasarkan hasil penapisan didapatkan 10 peringkat senyawa terbaik dari tiap metode untuk tiap enzim. Metode penapisan yang relatif lebih akurat adalah AutoDock untuk transkriptase balik; AutoDock Vina dan GOLD untuk protease; serta AutoDock Vina untuk integrase. ...... HIV-1 (Human immunodeficiency virus type 1) is a member of retrovirus family that could infect human and causing AIDS disease. AIDS epidemic is one of the most destructive diseases in the modern era. There were more than 33 million people infected by HIV until 2010. Various researches have been done to design drug that targeting HIV enzymes primarily vital reproduction enzymes such as reverse transcriptase, integrase and protease. Virtual screening as in silico approach has been used to find lead molecules from compound library or natural database as HIV-1 inhibitors. In this research, virtual screening of Indonesian herbal database was done to reverse transcriptase, integrase and HIV-1 protease. Virtual screening was done using GOLD, AutoDock, and AutoDock Vina. Based on this research, top ten ranked compound was obtained for each methods and enzymes. Virtual screening method which relatively more accurate is AutoDock for reverse transcriptase; AutoDock Vina and GOLD for protease; and AutoDock Vina for integrase.

Abstrak :
Siklooksigenase (Cyclooxygenase - COX) merupakan enzim yang mengkonversi asam arakidonat menjadi prostaglandin. Prostaglandin berperan penting dalam menimbulkan respons inflamasi dan berbagai respons fisiologis lainnya. Dikenal dua jenis isozim siklooksigenase, COX-1 dan COX-2. Aktivasi siklooksigenase-2 umumnya terinduksi oleh rangsangan dan tidak terus-menerus sehingga menjadi target inhibisi dari obat-obat selektif inhibitor siklogenase terbaru. Kurkumin, senyawa aktif dari Curcuma longa, dan analog alamiahnya memiliki aktivitas inhibisi sikloksigenase-2 yang teramati secara in vitro dan in vivo pada penelitian sebelumnya. Pada penelitian ini, dilakukan pengujian secara in silico melalui penambatan molekuler untuk mengamati aktivitas inhibisi siklooksigenase-2 beberapa analog kurkumin turunan dibenzilidenasikloheksanon. Dari hasil penambatan molekuler kemudian analog diperingkatkan konstanta inhibisinya, Ki. Analog yang paling poten sebagai inhibitor COX-2 dari hasil penelitian ini adalah analog III. Daerah pengikatan substrat penting untuk COX-2 yang teramati pada penelitan ini meliputi residu-residu Tyr 355, Phe 381, Tyr 385, Leu 384, dan Trp 387.

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Cyclooxygenase (COX) is an enzyme that converting arachidonic acid (AA) to prostaglandin. Prostaglandin has an important role of inducing inflammation and other physiological responses. There are two types of cyclooxygenase isozyme, COX-1 and COX-2. Cyclooxygenase-2 activation in general was induced by stimulation and was not constitutive therefore it became inhibition target of the newer selective cyclooxygenase inhibitor drugs. Curcumin, active compound from Curcuma longa, and its natural analogues were shown to have cyclooxygenase-2 inhibition activity. This activity has been observed by in vitro and in silico method in the previous researches. In this research, in silico test was done using molecular docking method to observe cyclooxygenase inhibition activity of some dibenzilydenecyclohexanone derived curcumin analogues. From the result of molecular docking, the analogues were ranked based on its ΔG binding energy and inhibition constant, Ki. In this research, the most potential analogue as COX-2 inhibitor was analogue III. Important binding area of the COX-2 substrate was comprised of Tyr 355, Phe 381, Tyr 385, Leu 384, and Trp 387 residues.