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Abstrak :
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. ......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.

Abstrak :
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. ......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.

Abstrak :
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.

Abstrak :
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.

Abstrak :
ABSTRAK
Demam 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.     

Abstrak :
SARS-CoV-2 merupakan penyebab COVID-19 yang melanda dunia sejak akhir 2019. Virus ini telah menyebar secara luas di dunia akibat infektifitasnya yang tinggi. Sampai saat ini, telah muncul banyak lineage dengan karakter yang berbeda, dan beberapa diantaranya memiliki infektifitas lebih tinggi dibandingkan lineage lainnya. Perubahan nukleotida akibat mutasi menjadi penyebab munculnya lineage baru Dalam penelitian ini, telah dilakukan analisa untaian gen SARS-CoV-2 yang berasal dari beberapa lineage berbeda, yang dilanjutkan dengan analisa epitop sel B, dan sel T. Setelahnya, dilakukan desain vaksin menggunakan epitop terbaik dan dihubungkan dengan linker yang berupa asam gabungan asam amino, yang kemudian dilanjutkan dengan analisa fisikokimia dan alergenisitas kandidat vaksin. Setelahnya, kandidat vaksin dilanjutkan ke tahap simulasi molecular docking. Berdasarkan hasil yang diperoleh dari penelitian ini, terdapat 2 epitop 9-mer HLA kelas I dan 7 epitop 15-mer HLA kelas II yang dapat digunakan untuk mencakup seluruh untaian yang terpilih. Vaksin kandidat yang terpilih disusun dengan menggunakan linker tertentu dan epitop yang telah diperoleh sebelumnya. Dari simulasi molecular docking yang telah dilakukan dari vaksin kandidat terhadap 3 reseptor antigenik, diperoleh hasil simulasi berupa energi center kompleks sebesar -1161,4 kkal/mol (TLR-3), -1034,1 kkal/mol (HLA-C*14:02), -1064,3 kkal/mol (HLA-DRB1*07:01). ......SARS-CoV-2 is the cause of COVID-19 that has hit the world since late 2019. The virus has spread widely in the world due to its high infectivity. To date, many lineages have emerged with different characters, and some of them have higher infectivity than other lineages. Nucleotide changes due to mutations are the cause of the emergence of new lineages In this study, the SARS-CoV-2 gene strands from several different lineages were analysed, followed by epitope analysis of B cells and T cells. After that, vaccine design was carried out using the best epitopes and connected with a linker in the form of an amino acid combination, followed by physicochemical and allergenicity analysis of vaccine candidates. After that, the vaccine candidate is continued to the molecular docking simulation stage. Based on the results obtained from this study, there are 2 9-mer HLA class I epitopes and 7 15-mer HLA class II epitopes that can be used to cover all selected strands. The selected candidate vaccines were prepared using specific linkers and previously obtained epitopes. From the molecular docking simulation of the candidate vaccines against 3 antigenic receptors, the simulation results showed the centre complex energy of -1161.4 kcal/mol (TLR-3), -1034.1 kcal/mol (HLA-C*14:02), -1064.3 kcal/mol (HLA-DRB1*07:01).

Abstrak :
[ABSTRAK
Malaria merupakan salah satu penyakit yang sering terjadi di negara tropis dan subtropis. Penyakit malaria banyak terjadi di sebagian besar wilayah Indonesia, seperti Irian Jaya, Nusa Tenggara Barat (NTB) dan Nusa Tenggara Timur (NTT). Berdasarkan data terakhir WHO pada tahun 2013, tercatat sebanyak 198 juta kasus malaria di seluruh dunia, dengan jumlah kematian sebanyak 584.000 jiwa. Pengobatan yang pernah ada untuk jenis malaria Plasmodium falciparum adalah klorokuin, sulfadoksin – pirimetamin, kinin, meflokuin dan artemisinin. Akan tetapi, meningkatnya resistensi parasit pada obat antimalaria, melemahkan upaya pengendalian malaria. Penambatan molekuler sebagai salah satu metode pendekatan in silico telah digunakan pada pencarian senyawa berkhasiat untuk menangani malaria. Dalam satu dekade terakhir, diketahui bahwa senyawa turunan kurkumin memiliki efek sinergis dengan artemisinin terhadap Plasmodium berghei secara in vivo. Pada penelitian ini, dilakukan penambatan molekuler senyawa turunan kurkumin baru terhadap enzim target antimalaria. Penambatan dilakukan menggunakan piranti lunak AutoDock. Berdasarkan hasil penambatan, didapatkan senyawa terbaik yang berpotensi sebagai obat antimalaria baru, yang dapat menyerang di sisi aktif tertentu dari Plasmodium falciparum, yaitu : 1,4-dihidrodiazepin-6-morfolinometil kurkumin pada enzim PfDHFR dan Pirimidin-2-on-5-morfolinometil kurkumin pada enzim PfDHODH.

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ABSTRACT
Malaria is a disease that often occurs in tropical and subtropical countries. Prevalent of malaria in most parts of Indonesia, such as Irian Jaya, West Nusa Tenggara (NTB) and East Nusa Tenggara (NTT). Based on the WHO's last data in 2013, there were 198 million cases of malaria worldwide, with the number of deaths by 584,000 inhabitants. Treatment for this type of Plasmodium falciparum malaria is chloroquine, sulfadoxine - pyrimethamine, quinine, mefloquine and artemisinin. However, increasing parasite resistance to the antimalarial drug, making malaria control efforts become effortless. Molecular docking as one method in silico approaches have been used in the search for efficacious compounds addressing malaria. In the last decade, it is known that the compound curcumin analogues have synergistic effect with artemisinin against Plasmodium berghei in vivo. In this study, we employed docking of new molecular compounds curcumin derivates as antimalarial target enzymes. Molecular docking is performed using Autodock. Based on the docking result, best compound is obtained as a potential new antimalarial drug, which can be attacked in certain active side of Plasmodium falciparum, which is 1,4-dihydrodiazepin-6- morpholinomethyl curcumin on PfDHFR enzyme dan Pyrimidin-2-one-5- morpholinomethyl curcumin on PfDHODH enzyme., Malaria is a disease that often occurs in tropical and subtropical countries. Prevalent of malaria in most parts of Indonesia, such as Irian Jaya, West Nusa Tenggara (NTB) and East Nusa Tenggara (NTT). Based on the WHO's last data in 2013, there were 198 million cases of malaria worldwide, with the number of deaths by 584,000 inhabitants. Treatment for this type of Plasmodium falciparum malaria is chloroquine, sulfadoxine - pyrimethamine, quinine, mefloquine and artemisinin. However, increasing parasite resistance to the antimalarial drug, making malaria control efforts become effortless. Molecular docking as one method in silico approaches have been used in the search for efficacious compounds addressing malaria. In the last decade, it is known that the compound curcumin analogues have synergistic effect with artemisinin against Plasmodium berghei in vivo. In this study, we employed docking of new molecular compounds curcumin derivates as antimalarial target enzymes. Molecular docking is performed using Autodock. Based on the docking result, best compound is obtained as a potential new antimalarial drug, which can be attacked in certain active side of Plasmodium falciparum, which is 1,4-dihydrodiazepin-6- morpholinomethyl curcumin on PfDHFR enzyme dan Pyrimidin-2-one-5- morpholinomethyl curcumin on PfDHODH enzyme.]

Abstrak :
Kanker payudara merupakan salah satu penyebab utama kematian pada wanita di seluruh dunia. Protein HER2 tirosin kinase merupakan salah satu penyebab kanker payudara, yaitu sebesar 30% dari keseluruhan jumlah kasus kanker payudara. Protein HER2 tirosin kinase berperan penting dalam reaksi dimerisasi yang menyebabkan terjadinya autofosforilasi residu tirosin pada domain sitoplasma. Mekanisme ini dapat memicu pertumbuhan sel kanker. Penghambatan aktivitas protein HER2 dapat menjadi alternatif pengobatan kanker payudara. Dalam penelitian ini digunakan senyawa bahan alam flavonoid sebagai basis data dalam perancangan obat kanker payudara secara in silico. Pada perancangan obat secara in silico, dilakukan beberapa tahapan antara lain, preparasi protein, preparasi flavonoid, preparasi standar, simulasi penambatan molekul, pertumbuhan fragmen, serta studi farmakologi kandidat obat. Proses preparasi dan simulasi penambatan molekul dilakukan dengan menggunakan perangkat lunak MOE 2014.09. Tahapan pertumbuhan fragmen dilakukan dengan perangkat lunak Osiris DataWarrior. Studi farmakologi kandidat obat dilakukan dengan perangkat lunak pkCSM, SwissADME, dan AdmetSar. Penelitian ini diharapkan dapat menemukan kandidat ligan penghambat aktivitas protein HER2.

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Breast cancer is one of the main women death cause around the world. HER2 tyrosine kinase protein is one of the causes of breast cancer, which is 30% of the total number of breast cancer cases. The HER2 tyrosine kinase protein plays an important role in the dimerization reaction which causes the autophosphorylation of tyrosine residues in the cytoplasmic domain. This mechanism can trigger the growth of cancer cells. The inhibition of HER2 protein activity can be an alternative treatment for breast cancer. In this study, natural flavonoid compounds were used as a database in designing breast cancer drugs. In drug design using in silico method, several steps were carried out, such as protein preparation, flavonoid preparation, standard preparation, molecular docking simulation, fragment growing process, and pharmacological studies of drug candidates. The preparation and molecular docking simulation process were conducted using MOE 2014.09 software. Fragment growing process were conducted with Osiris DataWarrior software. Pharmacological studies of candidate drugs were carried out with pkCSM, SwissADME, and AdmetSar software. This study is expected to find inhibitor candidates to inhibit the HER2 protein activity.

Abstrak :
Virus Ebola adalah salah satu penyakit paling mematikan di dunia, dengan hampir 29.000 kasus melaporkan dan membunuh 11.000 dari mereka, tetapi tidak ada perawatan atau vaksin yang dapat melawan penyakit ini secara efektif. Penyakit ini disebabkan oleh virus ebola (EBOV), anggota utama dari keluarga Filoviridae. Siklus hidup virus ini telah dioperasikan oleh beberapa mayor protein, salah satunya adalah protein HSP70, yang telah dikenal penting peran dalam transkripsi dan replikasi EBOV. Karena itu, targetkan protein HSP70 dapat menjadi solusi untuk mengobati penyakit patogen ini. Dalam penelitian ini, skrining virtual Produk alami Indonesia dilakukan sebagai inhibitor HSP70 EBOV. Molekuler simulasi docking dilakukan untuk menguji interaksi dan afinitas ligan obligasi dengan protein HSP70 EBOV; simulasi ini dilakukan dengan menggunakan MOE 2014.09 perangkat lunak. Hasil yang diperoleh menunjukkan bahwa penghambatan HSP70 berkurang secara signifikan Replikasi EBOV dengan menggunakan ligan senyawa bahan alami Indonesia. Itu nilai bioavailabilitas diperoleh sebesar 0,56. Ini menunjukkan bahwa obat tersebut dapat digunakan secara oral.

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The Ebola virus is one of the deadliest diseases in the world, with nearly 29,000 cases reporting and killing 11,000 of them, but there is no treatment or vaccine that can fight this disease effectively. This disease is caused by the Ebola virus (EBOV), a major member of the Filoviridae family. The life cycle of this virus has been operated by several major proteins, one of which is the HSP70 protein, which has been recognized for an important role in the transcription and replication of EBOV. Therefore, targeting the HSP70 protein can be a solution to treat this pathogenic disease. In this study, virtual screening of Indonesian natural products was carried out as an EBP HSP70 inhibitor. Molecular docking simulation was carried out to test the interaction and affinity of bond ligands with the EBP HSP70 protein; This simulation was carried out using MOE 2014.09 software. The results obtained showed that HSP70 inhibition was significantly reduced by EBOV replication using ligands of Indonesian natural compounds. The bioavailability value was obtained at 0.56. This shows that the drug can be used orally.

Abstrak :
Akrilamida (AA) merupakan senyawa karsinogenik yang sering ditemukan dalam bahan makanan. Biosensor AA berbasis hemoglobin (Hb) kemudian dikembangkan karena biokompatibilitas dan kapasitas Hb untuk bergabung dengan molekul lain, dan Hb berperan sebagai bioreseptor protein aktif sehingga dapat berikatan dengan akrilamida dan membentuk adduct Hb-AA. Pada penelitian ini studi komputasi dilakukan untuk simulasi penambatan molekul (molecular docking) akrilamida dan senyawa-senyawa interferensinya pada hemoglobin. Interaksi molekul yang terjadi dipelajari melalui ΔGbinding yang diperoleh. Pengaruh kehadiran senyawa interferensi kemudian dibandingkan dengan respons arus pada sensor elektrokimia yang telah dilakukan penelitian sebelumnya. Hasil yang diperoleh menunjukkan semua senyawa interferensi nilai ΔGbinding yang lebih rendah dari akrilamida, kecuali natrium asetat. Nilai ΔGbinding pada residu Hb cabang valin-α untuk asam askorbat sebesar -5,9269 kcal/mol, kafein sebesar -5,6429 kcal/mol, glukosa -6,0497 kcal/mol, natrium asetat sebesar -3,6654 kcal/mol, dan melamin sebesar -4,8279 kcal/mol. Pada cabang valin-β, diperoleh ΔGbinding asam askorbat sebesar -5,6727 kcal/mol, kafein sebesar -5,9915 kcal/mol, glukosa sebesar -6,0212 kcal/mol, natrium asetat sebesar -3,7198 kcal/mol, dan melamin -4,8021 kcal/mol. Sehingga, dapat disimpulkan bahwa senyawa interferensi berkompetisi dengan akrilamida untuk berikatan dengan hemoglobin, sementara akrilamida lebih mudah berinteraksi dengan hemoglobin pada residu valin-α

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Acrylamide (AA) is a carcinogenic compound found in food ingredients. The hemoglobin (Hb)-based acrylamide biosensor was then developed because of biocompatibility and the capacity of Hb to join with other molecules. Hb was developed because it is an active bioreceptor protein that can bind to acrylamide to form Hb-AA adduct. In this study, a computational study was conducted to simulate molecular docking for acrylamide and other compounds to hemoglobin. The molecular interactions were studied with the obtained ΔGbinding. The effect of the presence of interference was then compared with the responses of the electrochemical sensor conducted in the previous research. The results obtained in this study showed the ΔGbinding value of all interferent compounds were lower than that of acrylamide with sodium acetate as the exception. The ΔGbinding at the residual hemoglobin branch of valin-α, which interacted to ascorbic acid was -5.9269 kcal/mol, while to caffeine was -5.66429 kcal/mol, to glucose was -6.0497 kcal/mol, to sodium acetate was -3.6654 kcal/mol, and to melamine was -4.8279 kcal/mol. In the valin-β residues, ΔGbinding of ascorbic acid was -5.6727 kcal/mol, caffeine was -5.9915 kcal/mol, glucose was -6.022 kcal/mol, sodium acetate was -3.7198 kcal/mol, and melamine was -4,8021 kcal/mol. Therefore, it can be concluded that all these compounds compete with acrylamide to bind to hemoglobin, while acrylamide is easier to use with hemoglobin in the valine-α residue.