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Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon Yanuar, Arry; Setiajid, Muhammad Aditya; Hayun, .
JFIOnline | Print ISSN 1412-1107 | e-ISSN 2355-696X Vol 7, No 1 (2014)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (559.87 KB)

Abstract

The aims of this research is to observe the inhibition activity of sulfonamides or sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with COX-2. The study of COX-2, binding inhibition and dynamics interaction was done with in silico method by molecular docking with Auto Dock 4.0 and molecular dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3 groups, based on ΔG scores of docking result: very selective group (-10.92 to -11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound (-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82 kcal/mol). Molecular dynamics simulation of 6COX complex with several quinazolinon derivates showed number and stability of hydrogen bond.Keywords : COX-2, anti-inflammatory, molecular docking, molecular dynamics.
Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon Yanuar, Arry; Setiajid, Muhammad Aditya; Hayun, .
Jurnal Farmasi Indonesia Vol 7, No 1 (2014)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (559.87 KB) | DOI: 10.35617/jfi.v7i1.156

Abstract

The aims of this research is to observe the inhibition activity of sulfonamides or sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with COX-2. The study of COX-2, binding inhibition and dynamics interaction was done with in silico method by molecular docking with Auto Dock 4.0 and molecular dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3 groups, based on Î?G scores of docking result: very selective group (-10.92 to -11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound (-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82 kcal/mol). Molecular dynamics simulation of 6COX complex with several quinazolinon derivates showed number and stability of hydrogen bond.Keywords : COX-2, anti-inflammatory, molecular docking, molecular dynamics.
Tingkat Keamanan Konsumsi Residu Karbamat dalam Buah dan Sayur Menurut Analisis Pascakolom Kromatografi Cair Kinerja Tinggi Bambang Wispriyono; Arry Yanuar; Laila Fitria
Jurnal Kesehatan Masyarakat Nasional Vol. 7 No. 7 Februari 2013
Publisher : Faculty of Public Health Universitas Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1192.841 KB) | DOI: 10.21109/kesmas.v7i7.30

Abstract

Karbamat merupakan salah satu jenis pestisida yang banyak digunakan untuk membasmi hama buah dan sayur. Untuk menentukan bahwa residu karbamat dalam sayuran masih aman dikonsumsi manusia, telah dilakukan analisis beberapa residu karbamat seperti metomil, karbaril, karbofuran, dan propoksur. Sampel-sampel tomat, apel, selada air, kubis, dan sawi hijau dikumpulkan dari tiga supermarket dan satu pasar tradisional di Depok, Jawa Barat. Analisis dilakukan serempak untuk ke empat residu karbamat menggunakan kromatografi cair kinerja tinggi denganpereaksi o-ftalaldehida dan 2-merkaptoetanol dalam reaktor pascakolom dengan detektor fluoresensi. Dari sampel-sampel buah dan sayur yang dianalisis, hanya sawi hijau asal pasar tradisional yang positif mengandung propoksur dengan kadar 1,2 mg/25 gram berat basah (0,048 mg/g berat basah). Dengan Acceptable Daily Intake(ADI) propoksur 0,005 mg/kg berat badan/hari, konsumsi sawi hijau harian seberat 20 g/hari masih cukup aman dari gangguan kesehatan akibat pajanan kronik propoksur dengan margin of safety 298,7 (> 100 sebagai batas aman).Carbamat is a group of pesticides which is commonly used to control fruits and vegetables pests. To determine that carbamat residues in fruits and vegetables are safe for human consumption, carbamate residues such as methomyl, carbaryl, carbofuran, and propoxur in vegetables and fruits have been analyzed. Samples of tomato, apple, water lettuces, cabbage, and mustard greens were collected from three supermarkets and one traditional market in Depok, West Java. The analysis was carried out simultaneously for all four carbamate residues by high performance liquid chromatography using o-phtaladehyde and 2 mercaptoethanol reagents in post-column reactor with a fluorescence detector. Of fruits and vegetable samples analyzed, only mustard greens from traditional market positively containe propoxur at 1.2 mg/ 25 gram wet weight (0,048 mg/gram wet weight). With Acceptable Daily Intake (ADI) of 0.005 mg/kg body weight/day, mustard greens consumption of 20 g/day is safe from adverse health effect from chronic exposure to propoxur with Margin of Safety of 298.7 (> 100 as safe limit).
Molecular modeling on the identification of potential Janus Kinase 3 (JAK3) inhibitor based on the Indonesian Medicinal Plant Database Muhammad Arba; Sanang Nur Safitri; Andry Nur Hidayat; Arry Yanuar; Muhammad Sulaiman Zubair; Asmiyenti Djaliasrin Djalil; Daryono Hadi Tjahjono
Journal of Mathematical and Fundamental Sciences Vol. 52 No. 3 (2020)
Publisher : Institute for Research and Community Services (LPPM) ITB

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.5614/j.math.fund.sci.2020.52.3.2

Abstract

The Janus tyrosine kinases (JAKs) have shown great promise as therapeutic protein targets in the treatment of cancer and inflammation diseases. This study used pharmacophore modeling to identify potential inhibitors of Janus kinase 3 (JAK3). A pharmacophore model was developed based on a known JAK3 inhibitor (1NX) and was employed to search for potential JAK3 inhibitors against Indonesian herbal compounds. Among 28 hit molecules that were identified and subjected to a molecular docking protocol against JAK3, the three compounds that had the highest affinities toward JAK3 were camelliaside B, 3-O-galloylepicatechin-(4beta-6)-epicatechin-3-O-gallate, and mesuaferrone B. These were then each subjected to a 50-ns molecular dynamics (MD) simulation. Analysis of RMSD and RMSF values indicated that the three compounds reached stability during the MD simulation. Interestingly, all three compounds had lower binding energies than 1NX against JAK3, as predicted by the MM-PBSA binding energy calculation.
Anti-Diabetes Mellitus Potential Compounds Of Flavonoid Citrus Peel: A Review On Mechanism Donny Risnanda Herdien; Cahaya Azzahra Rahmadhani; Septia Nurmala; Arry Yanuar
Berkala Ilmiah Mahasiswa Farmasi Indonesia Vol 7 No 2 (2020): Berkala Ilmiah Mahasiswa Farmasi Indonesia (BIMFI)
Publisher : Ikatan Senat Mahasiswa Farmasi Seluruh Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.48177/bimfi.v7i2.48

Abstract

Diabetes therapy with commonly used of anti-diabetes drugs (OAD) have unwanted side effects and the high price become problematic, so it is necessary to find or develop other safer, more effective, and inexpensive OAD alternatives. Based on in vitro and in vivo research models, flavonoids are proven to have efficacy in lowering blood glucose levels. In the citrus peel, flavonoid compounds are abundant. However their utilization is not optimal even though the mass production is very high. This study is to review current information regarding the effects of flavonoids on citrus peel in diabetes management and their molecular mechanisms. A literature review was conducted using the electronic databases of Scopus, ScienceDirect, and the American Chemical Society covering the most recent literature published from the years 2010 till present. Several keywords were combined to ensure all in vitro and in vivo studies were obtained. Key words used were “citrus peel”, “flavonoid”, “diabetes mellitus”, “mechanism”, and “blood glucose”.Based on the results of research that has been conducted by previous researchers, it was found that the flavonoids of citrus peel can improve glucose metabolism, hepatic enzyme activity, insulin signalling and lipogenesis regulation, repair damage to pancreatic islet cells and stimulate insulin secretion, and protect against complications of diabetes. Overall, citrus peel flavonoids as an antidiabetic can prevent an increase in blood sugar levels and reduce insulin resistance, the two hallmarks in diabetes melitus. Flavonoids play a role in enzyme inhibition, which is the main mechanism of medicine as well as inhibition at the level of gene expression and its antioxidant properties. Further research on the safety and efficacy of flavonoids is needed for the development of citrus fruit peel flavonoids as an alternative therapy for diabetes melitus.
Sosialisasi Implementasi Prototype Portal Manajemen Sumber Daya High Performance Computing (HPC): Simulasi Dinamika Molekular Heru Suhartanto; Arry Yanuar; Ari Wibisono; Yohanes Gultom
Charity : Jurnal Pengabdian Masyarakat Vol 3 No 2 (2020): Charity - Jurnal Pengabdian Masyarakat
Publisher : PPM Universitas Telkom

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25124/charity.v3i1.2369

Abstract

Masalah pertama yang dihadapi terkait kegiatan ini adalah Penggunaan sumber daya High Performance Computing (HPC) membutuhkan fasilitas superkomputer yang sangat mahal, baik pengadaan maupun perawatannya. Sehingga fasilitas HPC tersebut hanya dimiliki institusi tertentu yang memiliki sumber pendanaan cukup besar. Terutama di Indonesia, mungkin hanya segelintir lembaga pendidikan dan penelitian yang mampu memilikinya. Hal ini mengakibatkan, pemanfaatan HPC untuk penelitian menjadi terbatas, karena sangat sedikit sekali aktivitas penelitian yang memiliki akses ke fasilitas HPC tertentu. Sehingga hal ini menjadi suatu hambatan tersendiri, terutama untuk kasus penelitian yang menuntut sumber daya komputasi besar. Masalah kedua yakni para peneliti yang umumnya berasal dari berbagai macam disiplin ilmu pengetahuan sering tidak memiliki kemampuan tentang bagaimana menggunakan infrastruktur HPC tersebut. Umumnya, pengguna HPC cloud akan diberikan beberapa server virtual, kemudian server virtual tersebut harus disiapkan secara mandiri sesuai kebutuhan aplikasinya. Setup tersebut berkaitan dengan instalasi Sistem operasi, midleware, aplikasi, serta beberapa konfigurasi yang tidak sederhana. (Rajan et all, 2011) Sehingga, peneliti tersebut harus bertambah pekerjaan dan waktu tambahan untuk mempelajari suatu kemampuan lain yang cukup rumit di luar esensi penelitian itu sendiri agar mampu menggunakan cloud IAAS tersebut Untuk mengatasi masalah masalah pertama tersebut, muncul satu alternatif solusi, yaitu dengan penggunaan layanan cloud Infrastruktur-as-a-Service (IAAS), di mana layanan cloud tersebut menyediakan infrastruktur HPC. Layanan infrastruktur tersebut meliputi prosesor, memory, storage, jaringan internet, listrik serta perawatan. Saat ini banyak bermunculan vendor IAAS, seperti Amazon EC2 (Elastic Computing Cloud for Computing Service), S3 (Simple Storage Service), Microsoft Azure (PAAS), Google AppEngine, dan lainnya. Penulis telah mengembangkan prototype portal Sumber Daya HPC untuk simulasi dinamika molekuler sebagai output dari kegiatan penelitian beberapa tahun belakangan ini. Dalam kegiatan ini, dilakukan ujicoba implementasi prototype tersebut kepada usernya yakni para peneliti baik dosen dan mahasiswa. Sosialisasi pengenalan dan ujicoba prototype tersebut telah dilakukan kepada beberapa rekan dosen, peneliti dan mahasiswa di Universitas Padjajadan dan Institute Teknologi Bandung. Berdasarkan hasil kuesioner kegiatan sosialisasi ini, seluruh peserta merasa puas dengan kegiatan sosialisasi ini dan menganggap prototype tersebut dapat membantu memperbaiki kondisi mereka. Sistem yang diperkenalkan ini juga dianggap sesuai oleh seluruh peserta untuk mengangkat potensi bidang mereka (farmasi/kimia). Sebagian besar peserta juga merasa puas dengan acara yang diselenggarakan ini dan merasa cukup mampu untuk memanfaatkan sistem ini secara mandiri tanpa bantuan/pendampingan dari tim UI.
Mikroenkapsulasi Ketoprofen dengan Metode Koaservasi dan Semprot Kering Menggunakan Pragelatinisasi Pati Singkong Ftalat sebagai Eksipien Penyalut YUDI SRIFIANA; SILVIA SURINI; ARRY YANUAR
JURNAL ILMU KEFARMASIAN INDONESIA Vol 12 No 2 (2014): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (787.162 KB)

Abstract

This study was purposed to prepare microcapsules of ketoprofen by coacervation and spray drying methods and to characterize the resulting microcapsules. The microcapsules were prepared using pregelatinized cassava starch (PCS) and pregelatinized cassava starch phthalate (PCSPh) as a coating material. The obtained microcapsules were then characterized, including its recovery, shape and morphology, drug-loading efficiency, particle size distribution, swelling index, functional Groupanalysis, and drug release profile.The used PCSPh had a substitution degree of 0.0541 and soluble in basic aqueous medium. Microcapsules prepared by coacervation method had an irregular shape and a hollow surface and the entrapment efficiency of 20.27% ± 1.82.Whereas, the spray dried microcapsules showed a nearly-spherical-shape with a biconcave surface and the entrapment efficiency was 80.22% ± 9.18. The release study results showed that within 8 hours ketoprofen released from the coacervation microcapsulesat pH 1.2 and pH 7.4 were 8% and 18%, respectively. In addition, ketoprofen released from spray-dried microcapsules within 8 hours at pH 1.2 and pH 7.4 were 5% and 25%, respectively. In conclusion, the microcapsules prepared by both methods could extent the drug released, thus it could be possible to be used for a sustained release device.
Perbandingan Kejadian Reaksi Obat yang Tidak Dikehendaki Antara Kontrasepsi Suntik Tunggal dan Kombinasi di Kota Bengkulu Yona Harianti Putri; Retnosari Andrajati; Arry Yanuar
Jurnal Sains Farmasi & Klinis Vol 5, No 3 (2018): J Sains Farm Klin 5(3), Desember 2018
Publisher : Fakultas Farmasi Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (464.972 KB) | DOI: 10.25077/jsfk.5.3.154-159.2018

Abstract

Reaksi obat yang tidak dikehendaki (ROTD) adalah salah satu penyebab akseptor menghentikan penggunaan kontrasepsi. Penghentian kontrasepsi dapat meningkatkan kejadian kehamilan yang tidak dikehendaki. Penelitian ini bertujuan untuk mengetahui perbandingan kejadian ROTD dari penggunaan kontrasepsi suntik tunggal (Depo Medroksi Progesteron Asetat) dan kontrasepsi suntik kombinasi (MPA/Estradiol Sipionat). Desain penelitian adalah cross sectional uji dua populasi. Jumlah sampel sebanyak 65 akseptor kontrasepsi suntik tunggal dan 62 akseptor kontrasepsi suntik kombinasi. Kejadian ROTD dianalisis menggunakan Chi-Square dan uji regresi logistik multivariat. Hasil penelitian menunjukkan kejadian ROTD gangguan menstruasi lebih banyak terjadi pada akseptor kontrasepsi suntik tunggal (89.2%) dibanding akseptor kontrasepsi suntik kombinasi (38.7%) dengan P-value <0.001. Kejadian ROTD mudah marah lebih banyak terjadi pada akseptor kontrasepsi suntik tunggal (67.7%) dibanding akseptor kontrasepsi suntik kombinasi (46.8%) dengan P-value 0.017. Kejadian ROTD kurang gairah seksual lebih banyak terjadi pada akseptor kontrasepsi suntik tunggal (56.9%) dibanding akseptor kontrasepsi suntik kombinasi (37.1%) dengan P-value 0.025. Kejadian ROTD sakit kepala lebih banyak terjadi pada akseptor kontrasepsi suntik tunggal (56.9%) dibanding akseptor kontrasepsi suntik kombinasi (50.0%), akan tetapi perbandingannya tidak signifikan (P-value 0.434). Kejadian ROTD gangguan menstruasi 13 kali lebih banyak terjadi pada akseptor kontrasepsi suntik tunggal dibanding kombinasi.
Docking Sulochrin and Its Derivative as α-Glucosidase Inhibitors of Saccharomyces cerevisiae Wening Lestari; Rizna Triana Dewi; Leonardus Broto Sugeng Kardono; Arry Yanuar
Indonesian Journal of Chemistry Vol 17, No 1 (2017)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (430.473 KB) | DOI: 10.22146/ijc.23568

Abstract

Sulochrin is known to have an activity as inhibitors of the α-glucosidase enzyme. In this report interaction of sulochrin to the active site of the α-glucosidase enzyme from Saccharomyces cerevisiae was studied by docking method. The crystal structure of α-glucosidase from S. cerevisiae obtained from the homology method using α-glucosidase from S. cerevisiae (Swiss-Prot code P53341) as a target and crystal structure of isomaltase from S. cerevisiae (PDB code 3A4A) as a template. These studies show that sulochrin and sulochrin-I could be bound in the active site of α-glucosidase from S. cerevisiae through the formation of hydrogen bonds with Arg213, Asp215, Glu277, Asp352. Sulochrin-I has stability and inhibition of the α-glucosidase enzyme better than sulochrin. The iodine atom in the structure of sulochrin can increase the activity as an inhibitor of the α-glucosidase enzyme.
Cinnamic Acid Derivatives as α-Glucosidase Inhibitor Agents Teni Ernawati; Maksum Radji; Muhammad Hanafi; Abdul Mun’im; Arry Yanuar
Indonesian Journal of Chemistry Vol 17, No 1 (2017)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (386.582 KB) | DOI: 10.22146/ijc.23572

Abstract

This paper reviews biological activity of some cinnamic acid derivative compounds which are isolated from natural materials and synthesized from the chemical compounds as an agent of α-glucosidase inhibitors for the antidiabetic drug. Aegeline, anhydroaegeline and aeglinoside B are natural products isolated compounds that have potential as an α-glucosidase inhibitor. Meanwhile, α-glucosidase inhibitor class of derivatives of cinnamic acid synthesized compounds are p-methoxy cinnamic acid and p-methoxyethyl cinnamate. Chemically, cinnamic acid has three main functional groups: first is the substitution of the phenyl group, second is the additive reaction into the α-β unsaturated, and third is the chemical reaction with carboxylic acid functional groups. The synthesis and modification of the structure of cinnamic acid are very influential in inhibitory activity against α-glucosidase.