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"ABSTRACT

Plasmepsin is a prime enzyme in malarial parasite life cycle. Plasmepsins are worked in the hemoglobin degradation inside the food vacuole during the erythrocytic phase. The structures of this enzyme are available through crystallography and show that these structures have an active site which allows many of probabilities of ligand interactions. Xanthone, a compound of active polyphenolic from Garcinia mangastana Linn. and a Xanthone compound which is isolated from Garcinia mangastona Linn. show an inhibition activity to Plasmadium falciparum through the in vitro method. In this research, the molecular docking method is used to study about inhibiton activity of the enzyme. Molecular docking result of Xanthone analogues to plasmepsin shows that more than one hydrogen bond are involved in the inhibition process."

"Penyakit demam berdarah merupakan ancaman serius bagi permasalahan kesehatan dunia. Sekitar 100 negara merupakan wilayah endemik bagi demam berdarah dengue dan sekitar 2,5 milyar penduduk dunia memiliki resiko terjangkit penyakit ini. Hingga saat ini masih belum ada pengobatan yang efektif untuk penyakit ini. Pada penelitian ini dilakukan perancangan ligan peptida siklis sebagai inhibitor enzim NS5 metiltransferase virus dengue secara in silico. Dilakukan penyejajaran terhadap sekuen NS5 metiltransferase yang terdapat pada NCBI dan diperoleh struktur tiga dimensi enzim dari Protein Data Bank dengan kode 2P41. Perancangan ligan menghasilkan sebanyak 1635 ligan peptida siklis untuk target sisi ikatan SAM dan 736 ligan peptida siklis untuk target sisi ikatan RNA-cap. Docking oleh ligan dan standar untuk masing-masing sisi ikatan dilakukan terhadap enzim NS5 metiltransferase. Didapatkan sebanyak delapan ligan terbaik dengan empat ligan untuk masing-masing target sisi ikatan SAM dan RNA-cap. Delapan ligan ini memiliki afinitas ikatan dan potensi inhibisi yang lebih baik dibandingkan ligan standar. Berdasarkan prediksi toksisitas dan drug scan, kedelapan ligan peptida siklis memiliki sifat farmakologi yang lebih baik daripada ligan standar.

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Dengue is a dangerous disease facing the world. About 100 countries are endemic for dengue fever anad about 2.5 billion people at risk of contracting this disease. To date, there is currently no effective treatment for this disease. This study conducted designing of cyclic peptide ligands as enzyme inhibitors of dengue virus NS5 methyltransferase by in silico. Multiple sequence alignment is performed on the NS5 methyltransferase collected from NCBI and three dimensional structure of the enzyme obtained from the Protein Data Bank with the code 2P41. The design produce 1635 cyclic peptide ligand of SAM binding site and 736 ligand of RNA-cap binding site. Docking by the ligand and standards for each binding site performed to the NS5 methyltransferase enzyme. It is obtained eight best ligand, four ligand for each binding site of SAM and RNA-cap. All of eight ligand have a better binding affinity and inhibitory potency. Based on prediction of toxicity and drug scans, eight cyclic peptide ligands have better pharmacological properties than standard ligands."

"The Mitsunobu reaction is very important reaction for the synthesis of ether from phenol and alcohol. The [7-methoxy-2-(4-methoxyphenyl)-1-benzofuran-5-yl]methanol (2) was synthesised from vanillin by using series of known reactions such as Mannich reaction, acetylation, hydrolysis, Wittig raction, hydrobation. This methanol benzofuran derivative (2) condensed with 4-fluorophenol by using DEAD in THF. The final product 5-[(4-fluorophenoxy)methyl]-7-methoxy-2-(4-methoxyphenyl)-1-benzofuran (3) was characterised by using IR, NMR and mass spectra and study their biological activity by molecular docking using molecular docking software Glide. The activity of ether (3) was compared to their amine analogue."

"Cytochrome P450 3A4 (CYP3A4) contributes to the metabolism of 50% of drugs used in therapy [l]. Nowadays, the structures of CYP3A4 are available through crystallography technique and these structures show that CYP3A4 has a flexible active site which allows many probabilities of ligand interaction [2]. Nelfinavir, one of the HIV-Protease inhibitors, is a substrate and also an inhibitor of CYP3A4. However, the CYP3A4-mediated metabolism of nelfinavir result in unknown reactive metabolites which then inactivate CYP3A4 [3]. In silica method through molecular docking is used in this research to study the inhibition of CYP3A4 by nelfinavir and to predict the reactive metabolites of nelfinavir that inactivate CYP3A4. The docking result show that nelfinavir fits the CYP3A4 active site with the conformation that coordinates to the forming of M8 metabolite of nelfinavir. The docking result for M8 gives positive binding energy and the docking result for the intermediate metabolite between nelfinavir and M8 indicates that this intermediate metabolite is responsible for the inhibition of CYP3A4 by nelfinavir through mechanism-based inactivation."

"Propolis merupakan senyawa resin yang dikumpulkan dan diolah oleh lebah madu dari berbagai macam sumber tanaman dan banyak digunakan sebagai obat tradisional. Propolis tersusun atas komponen yang bervariasi serta memiliki aktivitas biologis yang luas dimana salah satunya adalah aktivitas anti-diabetes. Diabetes melitus merupakan penyakit metabolik di seluruh dunia yang diindikasikan oleh hiperglikemia atau tingginya kadar gula darah. Penyakit ini disebabkan oleh defisiensi sekresi insulin, resistansi enzim insulin, atau kerusakan. Diantara klasifikasi diabetes melitus, tipe 2 adalah kasus paling banyak dengan proporsi 90 - 95% dari total kasus diabetes. Sayangnya, obat diabetes melitus komersial saat ini masih menghasilkan banyak efek samping yang berbahaya. Pada aktivitas antidiabetes propolis, penelitian umum yang dilakukan membahas nilai kritis seperti gula darah, HbA1c, dan berat badan subjek penelitian. Disisi lain, penelitian yang menjawab aktivitas antidiabetes masih terbatas pada struktur atau kelas senyawa kimia tertentu seperti pada flavonoid, steroid, dan isoflavonoid. Pada penelitian ini akan dilakukan pengujian aktivitas antidiabetes tipe 2 dari propolis secara in silico dan mempelajari mekanismenya pada tubuh manusia. Sebagai bentuk kebaruan, akan menggunakan 30 senyawa uji yang berasal dari dua kelompok propolis Sulawesi Selatan yaitu hasil penelusuran menggunakan LC-MS / MS dan berdasarkan publikasi Miyata et al. (2020). Penelitian ini diawali dengan penentuan target protein yang meregulasi diabetes melitus tipe 2. Kemudian persiapan bahan dilakukan untuk masing-masing ligan dan target protein. Selanjutnya dilakukan analisis penambatan molekuler, analisis interaksi molekuler, visualisasi 2D dan 3D. Berdasarkan hasil analisis, aktivitas antidiabetes tipe 2 diperoleh dari senyawa 1,2,2-Trimethyl-3 - [(4-methylphenyl) carbamoyl] cyclopentane carboxylic acid dengan menginhibisi Aldose Reductase, Macarangin dengan mengaktivasi NAD-Dependent protein deacetylase sirtuin-6, (1'S) -2-trans, 4-trans-absisic acid dengan menginhibisi Dipeptidyl Peptidase 4, serta Broussoflavonol F dan Glyasperin A dengan menginhibisi Fructose-1,6-bisphosphatase. Dari hasil analisis pada penelitian ini ditunjukkan bahwa aktivitas antidiabetes dari propolis sulawesi selatan terbukti pada skala atomik.

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Propolis is a resin compound which is collected and processed by honey bees from various plant sources and is widely used as traditional medicine. Propolis is composed of various components and has extensive biological activity, one of which is anti-diabetic activity. Diabetes mellitus is a metabolic disease throughout the world that is indicated by hyperglycemia or high blood sugar levels. This disease is generally caused by deficiency of insulin secretion, insulin enzyme resistance, or both. Among the classification of diabetes mellitus, type 2 is the most cases with a percentage of 90 - 95% of the total diabetes cases. In antidiabetic activity of propolis, research is generally conducted to discuss critical values ​​such as blood glucose, HbA1c, and body weight of research subjects. Unfortunately, current diabetes mellitus therapy still produces many dangerous side effects. On the other hand, research that answers the mechanism of antidiabetic activity is still limited to the structure or class of certain chemical compounds such as flavonoids, steroids, and isoflavonoids. This research will evaluate type 2 antidiabetic activity of propolis in silico and study its mechanism in the human body. As a form of novelty, 30 molecules derived from two groups of South Sulawesi propolis, namely results of LC-MS / MS identification and based on the publication of Miyata et al. (2020). The research begins with the determination of target proteins which regulate type 2 diabetes mellitus. Then material preparation was carried out for each ligand and target protein. Furthermore, molecular docking analysis, molecular interaction analysis, 2D and 3D visualization were performed. Based on the analysis, type 2 antidiabetic activity was obtained from 1,2,2-Trimethyl-3 - [(4-methylphenyl) carbamoyl] cyclopentane carboxylic acid with the mechanism of inhibiting Aldose Reductase, Macarangin by activating the NAD-Dependent protein deacetylase sirtuin-6, (1'S) -2-trans, 4-trans-abscisic acid with the mechanism of inhibiting Dipeptidyl Peptidase 4, and Broussoflavonol F and Glyasperin A with the mechanism of inhibiting Fructose-1,6-bisphosphatase. From the results of the analysis in this study it was shown that the antidiabetic activity of South Sulawesi propolis was proven on the atomic scale."

"Moringa oleifera (MO) telah terbukti memiliki efek neuroprotektif, namun efek neuroprotektif melalui jalur senescence belum diketahui. Penelitian ini bertujuan untuk mengetahui efek neuroprotektif ekstrak air daun (MOE) dan minyak biji MO (MOO) terhadap disfungsi otak melalui jalur senescence pada mencit yang diberi diet tinggi lemak dan fruktosa. Mencit DDY jantan sebanyak 10 ekor dibagi secara acak menjadi 4 kelompok: Normal; Diet Tinggi Lemak + Fruktosa 25% (HFD+FR); HFD+FR + MOE 500 mg/kgBB (HFD+FR+MOE); dan HFD+FR + MOO 2 mL/kgBB (HFD+FR+MOO). Dilakukan penilaian kognitif dengan Uji Y-maze dan Novel Objective Recognition (NOR). Dianalisis ekspresi p16, p21, dan BDNF dengan metode RT-PCR serta pewarnaan SA-β-Gal pada jaringan otak. Dilakukan analisis interaksi senyawa ekstrak air daun dan minyak biji Moringa oleifera terhadap protein target dengan molecular docking. Hasil analisis menunjukkan bahwa pemberian bersama MOE maupun MOO dapat meningkatkan persentase alternasi dan pengenalan objek baru, menurunkan ekspresi p16 dan p21, meningkat ekspresi BDNF, menurunkan intensitas warna biru pada organ otak. Berdasarkan analisis dengan molecular docking menunjukkan adanya interaksi senyawa terhadap reseptor TrkB. Temuan-temuan ini menunjukkan ekstrak air daun dan minyak biji Moringa oleifera memiliki potensi neuroprotektif melalui jalur senescence.

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Moringa oleifera (MO) has been shown to have neuroprotective effects, but neuroprotective effects through the senescence pathway are not yet known. This study aimed to determine the neuroprotective effect of leaf water extract (MOE) and MO seed oil (MOO) against brain dysfunction through the senescence pathway in mice fed a diet high in fat and fructose. 10 male DDY mice were randomly divided into 4 groups: Normal; High Fat + Fructose Diet 25% (HFD+FR); HFD+FR + MOE 500 mg/kgBB (HFD+FR+MOE); and HFD+FR + MOO 2 mL/kgBB (HFD+FR+MOO). Cognitive assessment was carried out with the Y-maze Test and Novel Objective Recognition (NOR). Expression of p16, p21, and BDNF was analyzed by RT-PCR method and SA-β-Gal staining in brain tissue. Analysis of the interaction of leaf water extract compounds and Moringa oleifera seed oil on target proteins by molecular docking was carried out. The results of the analysis showed that co-administration of MOE and MOO can increase the percentage of alternation and recognition of new objects, decrease p16 and p21 expression, increase BDNF expression, decrease the intensity of blue color in brain organs. Based on analysis with molecular docking showed the interaction of compounds with TrkB receptor. These findings suggest the leaf water extract and seed oil of Moringa oleifera have neuroprotective potential through the senescence pathway."

"Inflamasi yang tidak terkontrol menjadi penyebab kematian yang signifikan di seluruh dunia dan merupakan faktor penting dalam kasus COVID-19 yang parah. EmponEmpon (EE), merupakan jamu tradisional Indonesia secara empiris diyakini mampu menyembuhkan COVID-19 yang parah. Namun, mekanisme kerja senyawa utama dalam mengobati keparahan COVID-19 masih belum jelas. Penelitian ini bertujuan mengidentifikasi senyawa utama EE dan mekanisme molekulernya dalam mengendalikan inflamasi pada COVID-19. Senyawa EE diidentifikasi menggunakan KNApSAcK, protein/target yang terhubung senyawa dikumpulkan menggunakan database: ChemBL, GeneCard, dan Traditional Chinese Medicine Systems Pharmacology (TCMSP), sedangkan target terhubung penyakit dikumpulkan menggunakan GeneCard database. Analisis protein-protein interaction (PPI) dibangun menggunakan String, analisis Gene Ontology (GO) dan Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment menggunakan ShinyGO 0.8. Jaringan interaksi senyawa-target-pathway divisualisasikan dan dianalisis menggunakan Cytoscape 3.10. Analisis penambatan molekul menggunakan PyRx 0.98 serta analisis molecular dynamics simulation (MD) menggunakan NAMD. Diperoleh sebanyak 336 senyawa dalam EE, 28 senyawa diantaranya memenuhi kriteria penyaringan berdasarkan bobot molekul (BM): 200-500 dalton, Oral bioavailability (OB) ≥ 30%, drug-likeness (DL) ≥ 0.18, tidak menghambat CYP2D6 di hati, toksisitas ≥ III. sebanyak 578 target EE diidentifikasi terlibat dalam inflamasi dan COVID-19. Analisis GO dan KEGG mengungkap bahwa aksi farmakologi EE melalui berbagai jalur, termasuk jalur kanker, lipid dan aterosklerosis, serta COVID-19. Analisis PPI diperoleh sebanyak 6 target yang memainkan peran essensial dalam mengendalikan inflamasi dan mengobati COVID-19, yaitu: MAPK3, EGFR, AKT1, PTGS2, TNF dan IL-6. Analisis penambatan molekul menunjukkan bahwa α-amyrin, Biochanin-A, Delphinidin, Sesamin, Isorhamnetin, Guaiacin, dan Ellagic acid adalah senyawa yang mampu terikat kuat pada MAPK3, EGFR, AKT1, PTGS2, TNF dan IL-6; hasil ini diperkuat oleh analisis MD yang mengkonfirmasi bahwa interaksi antara senyawa dengan kompleks target esensialnya stabil. Temuan ini memberikan landasan teoritis mekanisme EE dalam mengendalikan inflamasi pada COVID-19, yang dapat digunakan untuk mengembangkan jamu berbasis EE

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Uncontrolled inflammation is a significant cause of death worldwide and is an essential factor in severe cases of COVID-19. Empon-Empon (EE), a traditional Indonesian herbal medicine, is empirically believed to be able to cure severe COVID-19. However, the mechanism of action of the main compound in treating the severity of COVID-19 is still unclear. This study aims to identify the main compounds of EE and their molecular mechanisms in controlling inflammation in COVID-19. EE compounds were identified using KNApSAcK, and compound-related proteins/targets were collected using ChemBL, GeneCard, and Traditional Chinese Medicine Systems Pharmacology (TCMSP) databases. In a while, disease-linked targets were collected using the GeneCard database. Protein-protein interaction (PPI) analysis was built using String, Gene Ontology (GO) analysis, and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment using ShinyGO 0.8. The compound-target-pathway interaction network was visualized and analyzed using Cytoscape 3.10. Molecular docking analysis using PyRx 0.98 and molecular dynamics simulation (MD) analysis using NAMD. A total of 336 compounds were obtained in EE, 28 of which met the screening criteria based on molecular weight (BM): 200-500 daltons, Oral bioavailability (OB) ≥ 30%, drug-likeness (DL) ≥ 0.18, does not inhibit CYP2D6 in the liver, toxicity ≥ III. A total of 578 EE targets were identified as being involved in inflammation and COVID-19. GO and KEGG analyses revealed the pharmacological actions of EE through various pathways, including cancer, lipid and atherosclerosis, and COVID-19 pathways. PPI analysis revealed six essential targets in controlling inflammation and treating COVID19, namely MAPK3, EGFR, AKT1, PTGS2, TNF, and IL-6. Molecular docking analysis showed that α-amyrin, Biochanin-A, Delphinidin, Sesamin, Isorhamnetin, Guaiacin, and Ellagic acid were compounds that were able to bind strongly to MAPK3, EGFR, AKT1, PTGS2, TNF, and IL-6; these results were confirmed by MD analysis which confirmed that the interaction between the compound and its essential target complex was stable. These findings provide a theoretical basis for the mechanism of EE in controlling inflammation in COVID-19, which can be used to develop EE-based herbal medicine."

"ABSTRAKDemam dengue adalah penyakit menular yang ditransmisikan oleh nyamuk Aedes aegypti. WHO melaporkan bahwa wilayah Asia tenggara dan daerah Pasifik barat menanggung hampir 75% penyakit dengue secara global. Virus dengue menimbulkan ancaman global yang mempengaruhi 3,9 milyar orang di 128 negara dengan perkiraan 2,1 juta kasus demam berdarah dengue dan 21.000 kematian per tahun di seluruh dunia. Pada tahun 2015 tercatat terdapat 126.675 kasus DBD di 34 provinsi di Indonesia, dengan 1.229 orang di antaranya meninggal dunia. Enzim alfa-glukosidase merupakan target antiviral yang valid untuk enveloped virus. Inhibisi enzim RE alfa-glukosidase akan mengganggu proses pematangan dan fungsi glikoprotein envelop pada virus. Hal ini  menghambat proses perakitan partikel virus dan sekresinya. Hasil penelitian membuktikan bahwa inhibisi enzim alfa-glukosidase II  cukup dalam aktivitas antiviral sel inang  melawan demam dengue secara in vitro dan in vivo. Penemuan obat berbasis fragmen telah menjadi metode untuk menemukan kandidat obat baru. Pendekatan metode ini pertama-tama adalah mengidentifikasi fragmen yaitu molekul sangat kecil yang memiliki ukuran setengah dari ukuran obat-obatan secara umum. Fragmen-fragmen kemudian ditautkan bersama untuk membentuk obat baru. Pada penelitian ini digunakan enzim RE alfa-glukosidase II dengan kode 5IED. Sebanyak 281 senyawa baru berhasil diciptakan secara komputasi berdasarkan struktur 3D protein 5IED. Setelah dilakukan simulasi penambatan molekuler, uji toksisitas, uji druglikeness, uji farmakokinetika dan analisis interaksi protein-ligan, dipilih tiga senyawa terbaik yaitu LB.5 G2D, LO.1 G2D dan LX.23 G2D. Studi dinamika molekuler menunjukkan tiga residu asam amino yang berperan penting dalam pengikatan ligan LX.23 G2D dengan protein 5IED yaitu Asp451, Met565 dan Asp640.

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Dengue fever is a contagious disease transmitted by Aedes aegypti mosquitoes. WHO reported that south east Asia and the western Pacific region bear nearly 75% of global dengue diseases. The dengue virus poses a global threat affecting 3.9 billion people in 128 countries with an estimated 2.1 million cases of DHF / DSS and 21,000 deaths per year worldwide. In 2015 there were 126,675 dengue cases recorded in 34 provinces in Indonesia, with 1,229 of them dying. The alpha-glucosidase enzyme is a valid antiviral target for enveloped viruses. Inhibition of ER alpha-glucosidase enzyme will interfere the maturation process and function of viral envelope glycoproteins. This inhibits the process of assembling virus particles and their secretions. Inhibition of ER alpha-glucosidase II enzyme is sufficient in antiviral activity of host cells against dengue fever in vitro and in vivo. Fragment-based drug discovery (FBDD) has become a tool for discovering drug leads. The approach first identifies fragments, tiny molecules, which are about half size of common drugs. The fragments are then linked together to generate drug leads. This research used ER alpha-glucosidase II enzyme with PDB ID 5IED. As much as 281 new compounds were developed computationally based on 3D structure of 5IED protein. After molecular docking simulations, toxicity tests, druglikeness tests, pharmacokinetic tests and protein-ligand interactions analyses, three best ligands were chosen namely LB.5 G2D, LO.1 G2D and LX.23 G2D. An LX.23 G2D molecular dynamics simulation showed that three amino acid residues played a very important role in ligand binding to 5IED protein. The amino acid residues were Asp451, Met565 and Asp640.     

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"Human Immunodeficiency Virus tipe 1 (HIV-1) merupakan retrovirus penyebab penyakit mematikan AIDS (Acquired Immunodeficiency Syndrome). Virusnya yang cepat bermutasi menyebabkan belum adanya obat yang dapat menyembuhkan penyakit ini secara total. Salah satu target enzim yang dapat diinhibisi untuk menghambat replikasi virus ini adalah protease HIV-1. Inhibisi pada enzim ini menyebabkan hambatan pemotongan protein pada tahap pematangan virus. Beberapa senyawa xanton dari tanaman Garcinia mangostana Linn. yakni α-, β-, dan -mangostin menunjukkan aktivitas inhibisi pada enzim ini. Strukturnya yang berupa nonpeptida memungkinan adanya mekanisme berbeda dari inhibitor lain. Tujuan penelitian ini adalah untuk mengamati model pengikatan dari analog mangostin tersebut. Metode yang digunakan dalam penelitian ini adalah penambatan molekuler secara in silico. Hasil menunjukkan bahwa terdapat dua model pengikatan dengan afinitas yang lebih tinggi pada sisi aktif kantung hidrofobik (ΔG AutoDock 4 = (-9,64)-(-9.89) kkal/mol; ΔG AutoDock Vina = (-8,7)-(-9,4) kkal/mol) dan pada sisi permukaan luar yang masih menunjukkan afinitas ikatan yang baik (ΔG AutoDock 4 = (-5,85)-(-6,06) kkal/mol; ΔG AutoDock Vina = (- 5,3)-(-5,9) kkal/mol).

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Human Immunodeficiency Virus type 1 (HIV-1) is a retroviral virus that cause deadly disease, AIDS (Acquired Immunodeficiency Syndrome). The virus that mutates so fast cause no drugs available to cure this disease totally yet. One of enzyme target that can be inhibited to block the replication of this virus is HIV-1 protease. Inhibition to this enzyme cause the blocking of protein cleavage in virus maturation process. Several xanthones compound from Garcinia mangostana Linn., α-, β-, dan -mangostin, has shown inhibition activity to this enzyme. The structure, which is non-peptide based, gives possibility to different mechanism than other inhibitor. This research?s aim is to search the binding modes of mangostin analogues. The method used in this research is in silico molecular docking. The result shows that there are two binding modes with higher affinity in hydrophobic pocket active site (ΔG AutoDock 4 = (-9,64)-(-9.89) kcal/mol; ΔG AutoDock Vina = (-8,7)-(-9,4) kcal/mol) and molecular surface site which still shows good affinity (ΔG AutoDock 4 = (-5,85)-(-6,06) kcal/mol; ΔG AutoDock Vina = (-5,3)-(-5,9) kcal/mol)."

"Virus influenza A subtipe H1N1 menjadi perhatian kesehatan global karena memiliki patogenisitas yang tinggi disebabkan gen penyusunnya berupa RNA yang mudah mengalami mutasi. Pengobatan dengan antiviral (oseltamivir dan zanamivir) adalah salah satu upaya untuk mencegah pandemik influenza, namun terjadi resistansi terhadap obat antiviral tersebut. Resistansi ini sudah diatasi dengan penemuan laninamivir. Laninamivir terbukti mampu menginhibisi aktivitas neuraminidase virus influenza A dan B, termasuk subtipe N1 sampai N9 dan virus yang resistan terhadap oseltamivir. Penelitian ini akan dilakukan drug design berbasis laninamivir, hal ini disebabkan laninamivir dapat menghambat kerja neuraminidase secara efektif, sehingga hasil modifikasi dari laninamivir dapat menghambat kerja neuraminidase lebih efektif daripada laninamivir itu sendiri. Proses molecular docking dilakukan untuk mendapatkan 3 ligan terbaik dari 336 ligan modifikasi. Hasil molecular docking menunjukkan bahwa AM3G1, CA3G1 dan F1G2 memiliki energi bebas ikatan dan interaksi yang lebih baik daripada standar. Selanjutnya dari hasil analisis toxicological properties secara keseluruhan ligan AM3G1, CA3G1, dan F1G2 tidak bersifat carcinogen dan mutagen.

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Influenza A virus subtype H1N1 becomes a global concern because it has high pathogenicity, due to the constituent genes of the virus is RNA. Treatment with antiviral (oseltamivir and zanamivir) is the way to prevent pandemic influenza, but influenza virus resistance to antiviral drugs. This resistance has been overcome by laninamivir. Laninamivir proved able to inhibit neuraminidase activity of influenza A and B viruses, including subtypes N1 to N9 and viruses resistant to oseltamivir. This research was conducted to modify laninamivir-based

drug design, so that results of modified laninamivir can inhibit neuraminidase more effective than laninamivir itself. Molecular docking was conducted to get 3 best ligand modifications from 336 modifications. Results of molecular docking indicated that AM3G1, CA3G1 and F1G2 have interaction and free binding energy better than standards. Furthermore, the analysis of toxicological properties of the ligand AM3G1, CA3G1, and F1G2 shown that the ligands have noncarcinogen and non-mutagen."