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"ABSTRAKMalaria merupakan salah satu penyakit yang menyebabkan korban jutaan jiwasetiap tahun. Plasmepsin adalah enzim utama di antara enzim lain dalam siklushidup plasmodium penyebab malaria yang mendegradasi hemoglobin selama faseeritrosit di dalam vakuola makanan. Dewasa ini, industri farmasi telah berupayauntuk mengembangkan agen terapetik yang dapat menyembuhkan penyakitmalaria melalui penemuan senyawa baru penghambat plasmepsin mengingatadanya penyebaran strain yang resisten terhadap obat antimalaria. Namun, karenabiaya yang tinggi dan waktu yang lama, metode konvensional untuk penemuanobat baru yang dilakukan secara in vivo dan in vitro sulit terealisasikan sehinggapara ilmuwan kemudian beralih kepada metode baru yaitu penapisan in silico.Jenis penapisan in silico yang akan dilakukan dalam penelitian ini adalahpenapisan berbasis struktur dengan menggunakan Basis Data Tanaman ObatIndonesia dan perangkat lunak GOLD. Berdasarkan penapisan ini, didapatkanhasil 11 kandidat senyawa inhibitor yang diharapkan dapat dikembangkan sebagaiobat antimalaria. Senyawa tersebut yaitu Trimyristin; Cyanidin 3,5-di-(6-malonylglucoside); Isoscutellarein 4?-methyl ether 8-(6?-n-butylglucuronide);Cyanidin 3-(6?-malonylglucoside)-5-glucoside; Multifloroside; Delphinidin 3-(2-rhamnosyl-6-malonylglucoside); Delphinidin 3-(6-malonylglucoside)-3?,5?-di-(6-p-coumaroylglucoside); Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside;Kaempferol 3-glucosyl-(1-3)-rhamnosyl-(1-6)-galactoside; Sanggenofuran A; danLycopene dengan kisaran GOLDScore dari 78,4647 sampai 98,2836. Duakandidat di antaranya berikatan dengan seluruh residu dari sisi katalitikplasmepsin yaitu Asp34 dan Asp214.

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ABSTRACTMalaria is one of diseases that annually emerge millions victim. Among the other

enzymes, plasmepsin is the main enzyme in plasmodium life cycle that degrades

hemoglobin during erythrocytic phase in food vacuole. Recently, pharmaceutical

industries have been trying to develop therapeutic agents that be able to cure

malaria through discovery of new plasmepsin inhibitor compounds, regarding to

the spread of drug-resistant strains for antimalarial. However, due to high cost and

long term, conventional methods for discovery of new drugs that were done in

vivo and in vitro were difficult to be realized so that the scientists then shift to the

new method called in silico screening. The chosen in silico screening method in

this experiment is structure-based screening by using GOLD software and

Indonesian Medicinal Plants Database. Based on the obtained results from this

screening, there are 11 inhibitor candidates which are expected to be developed as

antimalarial. These compounds are Trimyristin; Cyanidin 3,5-di-(6-

malonylglucoside); Isoscutellarein 4?-methyl ether 8-(6?-n-butylglucuronide);

Cyanidin 3-(6?-malonylglucoside)-5-glucoside; Multifloroside; Delphinidin 3-(2-

rhamnosyl-6-malonylglucoside); Delphinidin 3-(6-malonylglucoside)-3?,5?-di-(6-

p-coumaroylglucoside); Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside;

Kaempferol 3-glucosyl-(1-3)-rhamnosyl-(1-6)-galactoside; Sanggenofuran A; and

Lycopene with GOLDScore range from 78,4647 to 98,2836. Two of them bind

with all residues in catalytic site of plasmepsin which are Asp34 and Asp214."

"ABSTRACT

Malaria is one of problematic infectious diseases worldwide. The absence of an effective vaccine and the spread of drug resistant strains of Plasmodium clearly indicate the necessity for the deveploment of new chemotherapeutic agents. Recent method being developed is searching a new drug of antimalarial using in silica screening, or also know as virtual screening. One of enzyme target that important for growth of the malaria parasite is P/asmodium /a/ciparum Enoyl' Acyl Canier Protein Reductase (PfENR). Inhibition of this enzyme cause the fatty acid biosynthesis type ll will be tem1inated. In this research, in silica screening was performed using GOLD softwa,<;_ to find inhibitor candidates of PfENR by using I igands from the natural compound database of Medicinal Plants in Indonesia. On the GOLD software moleculer docking experiments were perfom1ed between ligands and macromolecule target PfENR. This target that has been optimized with residue removal and charges addition. Ligand is expected to be the PfENR inhibitors. Based on the results obtained from the in silico screening there were S inhibitor candidates which expected to be developed as an antimalarials. These compounds \\"ere Kacmpferol 3-rhamnosyl-(1-3)-rhamnosyl- (1-6)­glucoside, Cyanidin 3.5-di-(6-1mlonylglucoside), 8-Hydroxyapigenin 8-(2",4"­disulfatoglucuronidc). Epigallocmechin 3.5.-di-O-gallate, a··;d Querceti.r1 3.4'-dimethyl ether 7-alpha-L- Arabinofuranosyl-(1-6)-glucoside with the GoldScore ranged from 80,63 to I 00,4 I."

"Malaria merupakan salah satu infeksi parasit yang menjadi permasalahan di dunia. Tidak adanya vaksin yang efektif dan strain Plasmodium yang resisten terhadap obat antimalaria menunjukkan pentingnya untuk adanya pengembangan agen kemoterapi baru. Metode yang saat ini sedang banyak dikembangkan adalah pencarian obat antimalaria dengan menggunakan penapisan in silico atau dikenal pula dengan nama virtual screening. Salah satu enzim yang berperan dalam perkembangan parasit malaria adalah Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR). Inhibisi pada enzim tersebut akan menyebabkan biosintesis lemak tipe II pada parasit akan terhenti. Pada penelitian kali ini dilakukan penapisan in silico menggunakan perangkat lunak GOLD untuk mencari kandidat inhibitor PfENR dengan menggunakan ligan yang terdapat pada database Tanaman Obat di Indonesia. Pada perangkat lunak GOLD dilakukan penambatan molekuler antara ligan dengan makromolekul target yaitu PfENR. Target ini telah dioptimasi dengan penghilangan residu dan penambahan muatan. Ligan diharapkan dapat menjadi inhibitor PfENR. Berdasarkan hasil dari penapisan in silico ini terdapat 5 kandidat senyawa inhibitor yang diharapkan dapat dikembangkan sebagai obat antimalaria. Senyawa tersebut yaitu Kaempferol 3-rhamnosyl-(1-3)-rhamnosyl-(1-6)-glucoside, Cyanidin 3,5-di-(6-malonylglucoside), 8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide), Epigallocatechin 3,5,-di-O-gallate, dan Quercetin 3,4'-dimethyl ether 7-alpha-L-Arabinofuranosyl-(1-6)-glucoside dengan kisaran GoldScore dari 80,6236 sampai 100,4109.

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Malaria is one of problematic infectious diseases worldwide. The absence of an effective vaccine and the spread of drug resistant strains of Plasmodium clearly indicate the necessity for the deveploment of new chemotherapeutic agents. Recent method being developed is searching a new drug of antimalarial using in silico screening, or also known as virtual screening. One of enzyme target that important for growth of the malaria parasite is Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR). Inhibition of this enzyme cause the fatty acid biosynthesis type II will be terminated. In this research, in silico screening was performed using GOLD software to find inhibitor candidates of PfENR by using ligands from the database of Medicinal Plants in Indonesia. On the GOLD software moleculer docking experiments were performed between ligands and macromolecule target PfENR. This target that has been optimized with residue removal and charges addition. Ligand is expected to be the PfENR inhibitors. Based on the results obtained from the in silico screening there were 5 inhibitor candidates which expected to be developed as an antimalarials. These compounds were Kaempferol 3-rhamnosyl-(1-3)-rhamnosyl-(1-6)-glucoside, Cyanidin 3,5-di-(6-malonylglucoside), 8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide), Epigallocatechin 3,5,-di-O-gallate, and Quercetin 3,4'-dimethyl ether 7-alpha-L-Arabinofuranosyl-(1-6)-glucoside with the GoldScore ranged from 80.6236 to 100.4109."

"Kanker merupakan penyakit akibat pertumbuhan tidak normal dari sel pada jaringan tubuh yang menyerang sel normal di sekitarnya. Penggunaan tanaman herbal Indonesia meningkat setiap tahunnya dalam upaya pengobatan. Penelitian terdahulu menyatakan bahwa defisiensi P53 disebabkan oleh ekspresi berlebih MDM2 sehingga peran P53 sebagai pengendali sel abnormal tidak berjalan. Pada penelitian dilakukan penapisan virtual dari basis data tanaman herbal Indonesia sebagai inhibitor MDM2 menggunakan Autodock dan Autodock Vina yang divalidasi dengan Directory of Useful Decoys-Enhanced. Validasi dilakukan dengan parameter Enrichment Factor, Receiver Operating Characteristics, dan Area Under Curve. Kesimpulan dari validasi adalah ukuran grid 70x70x70 pada Autodock yang memiliki nilai AUC 0,72, sedangkan pada Autodock Vina 0,43. Autodock Vina tidak memenuhi parameter tetapi dilakukan penapisan untuk perbandingan dengan Autodock. Diperoleh 10 senyawa peringkat teratas dengan Autodock yaitu Nimolicinol, Jacoumaric acid, Isoarborinol, Lantic acid, Diosgenin, Theasaponin E1, Taraxasterol, Leucadenone C, Simiarenol, Alpha-Amyrin. ?G -8,83 - 9,65 kkal/mol . Diperoleh 10 senyawa peringkat teratas dengan Autodock Vina yaitu Yuehchukene, Morusin, Cyanidin, Leucadenone C, Roxburghine-B, Ocidentoside, Beta-sitosterol, Curine, Withangulatin, Jacoumaric acid. ?G -8,7 -9,4 kkal/mol . Jacoumaric acid dan Leucadenone C memberikan hasil penapisan virtual pada kedua piranti lunak dan berinteraksi pada daerah aktif MDM2 yaitu residu Leu54, Ile61, Met62, dan Ile99.

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Cancer is a disease caused by abnormal cells growth that can attack normal cells around it. The use of Indonesian herbal increases for treatment. Past researches declare that P53 deficiency is caused by MDM2 overexpression so the role P53 as a cell regulator does not work. In this research, virtual screening of Indonesian herbal database as MDM2 inhibitor using Autodock and Autodock Vina and validated with Directory of Useful Decoy Enhanced. Validation parameter done with Enrichment Factor, Receiver Operating Characteristics, and Area Under Curve. The conclusion of validation is grid box 70x70x70 on Autodock with AUC value 0,72, while in Autodock Vina 0,43. Autodock Vina is not fulfill the parameter standar but still screned for comparasion. Based on the virtual screening result, top ten compounds from Autodock are Nimolicinol, Jacoumaric acid, Isoarborinol, Lantic acid, Diosgenin, Theasaponin E1, Taraxasterol, Leucadenone C, Simiarenol, Alpha Amyrin. G 8,83 9,65 kkal mol . Virtual screening result from Autodock Vina are Yuehchukene, Morusin, Cyanidin, Leucadenone C, Roxburghine B, Ocidentoside, Beta sitosterol, Curine, Withangulatin, Jacoumaric acid. G 8,7 9,4 kkal mol . Jacoumaric acid and Leucadenone C give a result in both software ans interacts with the active site in MDM2 at residue Leu54, Ile61, Met62, and Ile99."

"Agen pencerah kulit sintetik dinilai kurang aman untuk digunakan karena dapat menimbulkan efek samping pada penggunaan jangka panjang. Oleh karena itu, dilakukan pencarian bahan-bahan pencerah kulit berbasis tanaman yang lebih aman. Penelitian ini dilakukan untuk memperoleh tanaman Indonesia yang memiliki potensi sebagai inhibitor tirosinase menggunakan penapisan in silico dengan piranti lunak penambatan molekul AutoDock Vina. Pengujian secara in vitro terhadap penghambatan tirosinase dilakukan terhadap ekstrak dan fraksi daun trengguli (Cassia fistula L.) yang mengandung senyawa ent-epikatekin-(4α→8)-ent-epikatekin dan clitorin yang menempati peringkat 10 besar dari hasil penapisan virtual. Pengujian aktivitas penghambatan tirosinase dilakukan dengan mengukur penurunan intensitas warna yang menunjukkan penghambatan pembentukan dopakrom dalam reaksi L-DOPA-tirosinase. Parameter adanya aktivitas ditunjukkan oleh nilai IC50 dan persentase inhibisi. Hasil uji aktivitas penghambatan tirosinase menunjukkan fraksi air daun trengguli (Cassia fistula L.) memiliki nilai IC50 tertinggi (152,031 µg/mL). Uji kinetika enzim menunjukkan fraksi air daun trengguli menginhibisi tirosinase secara kompetitif campuran. Hasil identifikasi golongan senyawa menunjukkan bahwa fraksi air daun trengguli mengandung alkaloid, flavonoid, glikosida, fenol, dan tanin.

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Synthetic skin lightening agents are considered less safe to use because it can cause side effects in long term use. Because of that, recent researches are aimed to search plant-based skin lightening agents which is considered safer. This research was conducted to obtain Indonesian plants that have potential as tyrosinase inhibitors using in silico screening with AutoDock Vina. In vitro assay on the inhibition of tyrosinase was performed on extract and fractions of trengguli leaves (Cassia fistula L.) containing ent-epicatechin-(4α→8)-ent-epicatechin and clitorin which ranks the top 10 results of virtual screening. Tyrosinase inhibitory activity assay performed by measuring the decrease in the intensity of color that suggests inhibition of dopachrome formation resulted from L-DOPA-tyrosinase reaction. The parameters of the activity shown by the IC50 values ​​and the percentage of inhibition. The test results showed tyrosinase inhibitory activity of water fraction of trengguli leaves extract (Cassia fistula L.) had the highest IC50 values ​​(152.031 µg/mL). Enzyme kinetics assay showed that water fraction of trengguli leaves extract inhibits tyrosinase with mixed inhibition type. Phytochemical screening showed that water fraction of trengguli leaves extract contain alkaloids, flavonoids, glycosides, phenols, and tannins."

"Penghambatan aktivitas elastase dapat diterapkan sebagai metode untuk melindungi terhadap penuaan kulit. Penelitian ini dilakukan untuk memperoleh tanaman Indonesia yang memiliki potensi sebagai inhibitor elastase menggunakan penapisan virtual dengan piranti lunak penambatan molekul AutoDock. Penapisan virtual dari 1406 senyawa dari basis data senyawa tanaman obat di Indonesia terhadap penghambatan elastase diperoleh peringkat tertinggi yakni senyawa leucadenon A-D. Pengujian secara in vitro terhadap penghambatan elastase dilakukan terhadap ekstrak dan fraksi daun Melaleuca leucadendron L. yang mengandung senyawa leucadenon A-D yang menempati peringkat 5 besar teratas dari hasil penapisan virtual. Daun segar M. leucadendron L. diekstraksi secara maserasi dengan pelarut aseton kemudian difraksinasi dengan kloroform. Fraksi kloroform difraksinasi kembali menggunakan kromatografi cair vakum sehingga didapatkan 6 fraksi (A-F) yang digabungkan berdasarkan profil KLT. Persen inhibisi elastase berturut-turut pada konsentrasi 50; 25; dan 12,5 µg/mL, fraksi A adalah 68,3; 57,0; dan 47,6% dan fraksi B adalah 68,1; 64,0; dan 48,3%. Pada konsentrasi yang sama, nilai persen inhibisi fraksi A dan B lebih besar jika dibandingkan asam oleanolat yaitu 62,4; 55,9; dan 46,5%. Uji kinetika enzim menunjukkan fraksi B daun M. leucadendron L. menginhibisi elastase secara kompetitif. Hasil identifikasi golongan senyawa menunjukkan bahwa fraksi A dan B daun M. leucadendron L. mengandung flavonoid dan terpen.

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Inhibition of elastase activity can be applied as a method to protect against skin aging. This research was conducted to obtain Indonesian plants that have potential as elastase inhibitors using virtual screening with the molecular docking software AutoDock. Virtual screening of 1406 compounds from a database of medicinal plants in Indonesia on the inhibition of elastase obtained the highest rank is leucadenone A-D. In vitro assay on elastase inhibitory of leaves extract and fractions Melaleuca leucadendron L. containing leucadenone A-D compounds which ranks the top 5 of the virtual screening results. Fresh leaves of M. leucadendron L. extracted by maceration with acetone and then fractionated with chloroform. Chloroform fraction was fractionated using vacuum liquid chromatography and obtained 6 fractions (A-F) were combined based on TLC profiles. Percent inhibition of elastase at concentrations of 50; 25; and 12.5 µg/mL respectively, fraction A was 68.3; 57.0; and 47.6% and fraction B was 68.1; 64.0; and 48.3%. At the same concentration, percent inhibition of fractions A and B greater than oleanolat acid was 62.4; 55.9; and 46.5%. Enzyme kinetics assays showed that B fraction leaves Melaleuca leucadendron L. inhibited competitively. Phytochemical screening showed that A and B fraction leaves of M. leucadendron L. contained flavonoids and terpenes."

"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.

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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."

"Hipermetilasi DNA adalah sebuah proses epigenetik abnormal yang dikatalis oleh DNA Metiltransferase dan merupakan salah satu faktor penyebab munculnya penyakit tidak menular seperti kanker, diabetes, dan penyakit gangguan metabolisme lainnya. Hipermetilasi DNA dapat dihambat dengan inhibitor DNA Metiltransferase1 (DNMTi). Penelitian ini dilakukan dengan tujuan menemukan kandidat inhibitor DNA Metiltrasnferase yang berasal dari bahan alam. Pencarian senyawa yang berpotensi sebagai inhibitor dilakukan dengan penapisan virtual terhadap basis data senyawa aktif tanaman herbal Indonesia (HerbalDB) menggunakan peranti lunak Autodock Vina. Dua puluh lima senyawa yang diketahui memiliki efek inhibisi terhadap DNMT1 digunakan sebagai kontrol positif dan sebagai referensi untuk membuat pengecoh menggunakan Directory of Useful Decoys: Enchanced. Penapisan yang dilakukan mendapatkan lima senyawa aktif yang berpotensi sebagai inhibitor DNA metiltransferase 1 yaitu Procyanidin B2, Ent-epicatechin-4alpha-8-ent-epicatechin, Epicatechin-4beta-8-epicatechin-3-o-gallate, Neorhusflavanone, dan Cyanidin-3-6''-caffeylsophoroside-5-glucoside.

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DNA Hypermethylation is an abnormal epigenetic process catalyzed by DNA Methyltranferase 1 (DNMT1), it is also one of the factor causing non-communicable disease such as cancer, diabetes, and other metabolic disease. DNA hypermethylation can be surpressed by DNA Methyltransferase inhibitor (DNMTi). This study was conducted to obtain inhibitor candidate from natural products. The search for potential inhibitors was done by conducting a virtual screening against Indonesian Herbal Compound Database (Herbal DB) utilizing Autodock Vina as docking software. Twenty-five compunds known for their inhibitory activity against DNMT1 were used as actives and as reference for generating decoys, facilitated by Directory of Useful Decoys: Enhanced. The virtual screening yields five potential DNMT1 inhibitor, Procyanidin B2, Ent-epicatechin-4alpha-8-ent-epicatechin, Epicatechin-4beta-8-epicatechin-3-o-gallate, Neorhusflavanone, and Cyanidin-3-6''-caffeylsophoroside-5-glucoside."

"Stroke iskemik merupakan salah satu jenis penyakit kardiovaskular yang disebabkan oleh bekuan darah yang menghalangi aliran darah ke otak. Saat iskemia, sel saraf mengalami aktivasi yang menginduksi pelepasan glutamat dalam jumlah besar sehingga terjadi stimulasi reseptor glutamat berlebihan yang akhirnya dapat terjadi eksitotoksisitas. Penghambatan reseptor glutamat ionotropik, yaitu reseptor AMPA, menjadi pendekatan untuk pengobatan iskemia. Tujuan penelitian ini adalah untuk mengeksplorasi kemungkinan senyawa herbal Indonesia sebagai antagonis reseptor AMPA. Dalam penelitian ini, penapisan virtual dilakukan dengan metode penambatan menggunakan AutoDock untuk menemukan kandidat antagonis reseptor AMPA dari basis data tanaman obat Indonesia. Metode penapisan virtual divalidasi oleh area under curve AUC dari kurva ROC dan enrichment factor EF . Lipinski rsquo;s Rule of Five digunakan untuk menyaring hasil skrining. Validasi hasil penapisan virtual menunjukkan bahwa AUC adalah 0,9385 dan EF 1 adalah 23,5550. Hasil skrining dari basis data tanaman obat Indonesia menunjukkan lima senyawa sanggenol O, blazeispirol X, progesterone, nimolicinol, dan boeravinone F -8,51; -8,39; -8,19; -8,17; -8,08 kkal / mol, masing-masing dan memiliki interaksi dengan residu reseptor AMPA TYR61A dan THR91A. Lima senyawa dari database herbal Indonesia sanggenol O, blazeispirol X, progesteron, nimolicinol, dan boeravinone F memiliki potensi sebagai antagonis reseptor AMPA berdasarkan metode penambatan.

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Ischemic stroke is one type of cardiovascular disease caused by blood clots that block blood flow to the brain. During ischemia, nerve cells undergo activation that induce large amounts of glutamate release resulting in excessive glutamate receptor stimulation which can eventually lead to excitotoxicity. Inhibition of the ionotropic glutamate receptor, i.e. the AMPA receptor, becomes approach to the treatment of ischemia. The aim of this study is to explore possibility of Indonesian herbal compound as AMPA receptor antagonist. In this study, virtual screening was performed by docking method using AutoDock to find the antagonist candidate of AMPA receptor from Indonesian herbal database. Virtual screening method was validated by area under curve AUC of ROC curve and enrichment factor EF . Lipinski rsquo s Rule of Five was used to filter the screening result. The validation of virtual screening results showed that AUC is 0.9385 and EF 1 is 23.5550. The screening result of Indonesian herbal database show top five compound sanggenol O, blazeispirol X, progesterone, nimolicinol, and boeravinone F 8.51 8.39 8.19 8.17 8.08 kcal mol, respectively and have interaction with TYR61A and THR91A residues of AMPA receptor. Five compounds of the Indonesia herbal database sanggenol O, blazeispirol X, progesterone, nimolicinol, and boeravinone F have potency as an AMPA receptor antagonist based on the docking method."

"HIV-1 adalah subtipe virus penyebab penyakit AIDS, penyakit yang dinilai paling berbahaya karena tingkat mortalitas, morbiditas, dan laju infektivitas yang tinggi. Kemunculan strain HIV mutan menyebabkan pengobatan yang sejauh ini mentarget enzim protease dan reverse transcriptase menjadi kurang efektif. Pada penelitian ini dilakukan penapisan virtual senyawa dari basis data tanaman obat Indonesia sebagai inhibitor HIV-1 integrase menggunakan AutoDock dan AutoDock Vina yang divalidasi menggunakan basis data A Directory of Useful Decoys (DUD). Optimasi dilakukan dengan pemilihan ukuran grid, jumlah kalkulasi dan penambahan molekul air serta atom magnesium sebagai kofaktor. Dari penelitian ini, disimpulkan bahwa ukuran grid box terbaik adalah 57 x 57 x 57 menggunakan AutoDock Vina dengan nilai EF dan AUC masing-masing 3,93 dan 0,693. Terdapat 3 molekul air yang memiliki makna dalam penambatan molekuler di sekitar kantung ikatan. Berdasarkan hasil penapisan diperoleh 10 peringkat senyawa terbaik menggunakan AutoDock Vina yaitu, Kasuarinin, Mirisetin 3-O-(2'',6''-di-O-α-ramnosil)-β-glukosida, 5,7,2',4'-Tetrahidroksi-6,3'-diprenilisoflavon 5-O-(4''-ramnosilramnosida), Mirisetin 3-robinobiosida, Sianidin 3-[6-(6-ferulilglukosil)-2-xilosilgalaktosida], Mesuein, Sianidin 7-(3-glukosil-6-malonilglukosida)-4'-glukosida, Kaemferol 3-[glukosil-(1->3)-ramnosil-(1->6)-galaktosida], 3-O-Galoilepikatekin-(4-β->8)-epikatekin-3-O-galat, dan Kuersetin 4'-glukoronida.

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HIV-1 is virus that causes AIDS, a disease that is considered the most dangerous because of the high mortality, morbidity, and infectivity. The emergence of mutant HIV strains have led that treatment to target protease, reverse transcriptase and integrase enzyme becomes less effective. In this study, virtual screening Indonesian herbal database as inhibitors of HIV-1 integrase is done using AutoDock and AutoDock Vina and validated using a database of the Directory of Useful Decoys (DUD). Optimization is done by selecting the grid size, the number of calculations and the addition of two water molecules and an magnesium atom as cofactor. From this study, it is concluded that the best size of the grid box is 57 x 57 x 57 using AutoDock Vina with EF and AUC values, 3.93 and 0.693, respectively. There are three important water molecules that have meaning in molecular docking around binding pocket. Based on this study, top ten ranked compounds were obtained using AutoDock Vina. The compounds are Casuarinin, Myricetin-3-O-(2'',6''-di-O-α-rhamnosyl)-β-glucoside, 5,7,2',4'-Tetrahydroxy-6,3'-diprenylisoflavone 5-O-(4''-rhamnosylrhamnoside), Myricetin 3-robinobioside, Cyanidin 3-[6-(6-ferulylglucosyl)-2-xylosylgalactoside], Mesuein, Cyanidin 7-(3-glucosyl-6-malonylglucoside)-4'-glucoside, Kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside], 3-O-Galloylepicatechin-(4-βà8)-epicatechin-3-O-gallate, and Quercetin 4'-glucuronide."