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Synthesis of a potential angiogenesis inhibitor compound: 2-benzylidene cyclohexane-1,3-dione Istyastono, Enade
INDONESIAN JOURNAL OF PHARMACY Vol 20 No 1, 2009
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjpharm0iss0pp1-8

Abstract

Synthesis of an aromatic cyclic enadione, 2-benzylidene-cyclohexane-1,3-dione (a potential angiogenesis inhibitor), has been done using benzaldehide (50 mmole) and cyclohexane-1,3-dione (50 mmole) as starting materials and NaOH 1.0 N as a catalyst. Odorless and white needle-shape powder has been achieved. The powder was 252.7 mg (2.53 %) and the purity of the powder was 88.81 %. Its melting point was 214.8 oC. The purity of the product was examined by gas chromatography, while the structure elucidation was done using IR spectrometer, 1H-NMR spectrometer, and GC-MS.IR spectrometer showed that the compound had a -C=O bond conjugated to an alkene or a phenyl moiety, methylen groups, and alkene’s -C–H bonds. 1H-NMR spectrometer showed that the compound had benzene moiety and methylen moieties, which were in α and β position to a carbonyl group. GC-MS showed that the molecular weight of the compound was 200 atomic mass unit.Key words: Angiogenesis inhibitor, synthesis, 2-benzylidene-cyclohexane-1,3-dione.
Computer-aided Design of Chalcone Derivatives as Lead Compounds Targeting Acetylcholinesterase Riswanto, Florentinus D. Octa; Hariono, Maywan; Yuliani, Sri Hartati; Istyastono, Enade Perdana
INDONESIAN JOURNAL OF PHARMACY Vol 28 No 2, 2017
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (897.108 KB) | DOI: 10.14499/indonesianjpharm28iss2pp100

Abstract

One of well-established biological activities for chalcone derivatives is as acetylcholinesterase inhibitors, which can be developed for the therapy of Alzheimer’s disease. Assisted byretrospectively validated structure-based virtual screening (SBVS) protocol to identify potent acetylcholinesterase inhibitors, 80chalcone derivatives were designed and virtually screened. The F-measure value as the parameter of the predictive ability of the SBVS protocol developed in the research presented in this article was 0.413, which was considerably better than the original SBVS protocol (F-measure = 0.226). Among the screened chalcone derivatives two were selected as potential lead compounds to designpotent inhibitors for acetylcholinesterase: 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one(3k) and 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (4k).
Pembuatan Protokol Penapisan Virtual Berbasis Stuktur (pvbs) untuk Identifikasi Ligan Inhibitor Reseptor Platelet-Activating Factor (PAF-r) sebagai Target Terapeutik Asma menggunakan YASARA Nugraha, Gerry; Istyastono, Enade Perdana
Jurnal Riset Kimia Vol 11, No 1 (2020): March
Publisher : Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jrk.v11i1.346

Abstract

Platelet-activating factor receptors (PAF-r) is known as one of the receptors that affect asthma, while the Y-21480 ligand is reported as an effective, specific, and active PAF-r antagonist for asthma patients. Research in building structure-based virtual screening protocol (SBVS) for identification of PAF-r ligand inhibitors has been performed, the receptor crystal structure was obtained from the Protein Data Bank (PDB ID: 5zkp), while the ligand used as a leading compound is Y-24180, obtained from U.S. National Library of Medicine. Interactions between ligands and receptors are observed through molecular dynamics simulations using the YASARA program at intervals up to 20 nanoseconds, ligand-receptor binding stability occurs after a time interval of 2 nanoseconds, the lowest ligand-receptor binding energy occurs at a time interval of 1,401 picoseconds. Internal validation by re-docking 1,000 times the ligand to receptor resulted in a value of Root Mean Square Deviation (RMSD) of 0.6037 Å,  confirmed that SBVS protocol was accurately able to reproduce the Y-24180 ligand pose on the 5zkp crystal structure,  the protocol can be used as a new approach for investigation or design of compounds that have therapeutic potential as anti-asthma.
OPTIMIZING STRUCTURE-BASED VIRTUAL SCREENING PROTOCOL TO IDENTIFY PHYTOCHEMICALS AS CYCLOOXYGENASE-2 INHIBITORS Istyastono, Enade Perdana
Indonesian Journal of Pharmacy Vol 27 No 3, 2016
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (962.425 KB) | DOI: 10.14499/indonesianjpharm27iss3pp163

Abstract

By employing Databases of Useful Decoys (DUD) and its enhanced version (DUD-E), several attempts to construct validated Structure-based Virtual Screening (SBVS) protocols to identify cyclooxygenase-2 (COX-2) inhibitors have been performed. Both databases tagged active COX-2 inhibitors for compounds with IC50 values < 1mM. In the search for phytochemicals as natural COX-2 inhibitors, however, most of their IC50 values are in the micromolar range, which will likely be identified as non-inhibitors for COX-2 by the available SBVS protocols. In this article, validation of an SBVS protocol by adding marginal active COX-2 inhibitors from DUD-E as active compounds is presented. Binary quantitative-structure activity relationship analysis by using recursive partition and regression tree method was performed subsequently to optimize the predictive ability of the protocol. The enrichment factor and the F-measure values of the optimized protocol could reach 44.78 and 0.47, respectively. The optimized protocol could identify 1 out of 9 phytochemicals as COX-2 inhibitors.
CONSTRUCTION AND RETROSPECTIVE VALIDATION OF STRUCTURE-BASED VIRTUAL SCREENING PROTOCOLS TO IDENTIFY POTENT LIGANDS FOR HUMAN ADRENERGIC BETA-2 RECEPTOR Istyastono, Enade Perdana; Setyaningsih, Dewi
Indonesian Journal of Pharmacy Vol 26 No 1, 2015
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (717.965 KB) | DOI: 10.14499/indonesianjpharm26iss1pp20

Abstract

Adrenergic Beta-2 Receptor (ADRB2) is a member of G-protein coupled receptors family, which has served as targets for more than 30% of top-selling drugs in the market. Recently, an enhanced dataset of ligands and decoys for ADRB2 has publicly available. However, the original retrospective structure-based virtual screening campaign accompanying the dataset showed relatively poor quality with enrichment factor of true positives at 1% false positives (EF1%)value of 3.9. In this article, the construction and retrospective validation of a structure-based virtual screening protocol by employing PLANTS1.2 as the molecular docking software and PyPLIF as an alternative post docking scoring functions are presented. The results show that the developed protocols have better quality compared the original structure-based virtual screening with EF1% values of 24.24 and 8.22 by using ChemPLP from PLANTS1.2 and by using Tc-PLIF from PyPLIF, respectively. Further investigation by performing systematic filtering resulted in the identification of D113, S203, and N293 as molecular determinants in ADRB2-ligand binding.Key words: Structure-based virtual screening, molecular docking, adrenergic beta-2 receptor, protein-ligand interaction fingerprinting, molecular determinants
Synthesis of a potential angiogenesis inhibitor compound: 2-benzylidene cyclohexane-1,3-dione Istyastono, Enade Perdana; Yuniarti, Nunung; ., Jumina
Indonesian Journal of Pharmacy Vol 20 No 1, 2009
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (567.187 KB) | DOI: 10.14499/indonesianjpharm0iss0pp1-8

Abstract

Synthesis of an aromatic cyclic enadione, 2-benzylidene-cyclohexane-1,3-dione (a potential angiogenesis inhibitor), has been done using benzaldehide (50 mmole) and cyclohexane-1,3-dione (50 mmole) as starting materials and NaOH 1.0 N as a catalyst. Odorless and white needle-shape powder has been achieved. The powder was 252.7 mg (2.53 %) and the purity of the powder was 88.81 %. Its melting point was 214.8 oC. The purity of the product was examined by gas chromatography, while the structure elucidation was done using IR spectrometer, 1H-NMR spectrometer, and GC-MS.IR spectrometer showed that the compound had a -C=O bond conjugated to an alkene or a phenyl moiety, methylen groups, and alkene’s -C–H bonds. 1H-NMR spectrometer showed that the compound had benzene moiety and methylen moieties, which were in α and β position to a carbonyl group. GC-MS showed that the molecular weight of the compound was 200 atomic mass unit.Key words: Angiogenesis inhibitor, synthesis, 2-benzylidene-cyclohexane-1,3-dione.
PREPARATION OF REFLECTIVE PEDAGOGY PARADIGM LEARNING FOR THE LECTURERS BASED ON COMPUTATIONAL CHEMISTRY Yuliyanto, Eko; Hidayah, Fitria Fatichatul; Istyastono, Enade Perdana; Wijoyo, Yosef; Hartayu, Titien Siwi
Unnes Science Education Journal Vol 8 No 2 (2019): July 2019
Publisher : Department of Integrated Science, Faculty of Mathematics and Natural Sciences, Universitas Negeri Semarang in Collaboration with Perkumpulan Pendidikan IPA Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/usej.v8i2.31270

Abstract

The study aims to prepare lecturers on reflective pedagogy paradigm (RPP). This research was a mixed method. It was conducted with nine students and a model lecturer (mantee) who underwent mentoring. It was held in 4 meetings and observed by two observers. The assessment was conducted using data triangulation to a model lecturer based on video recording, reflection by mantee and students. The measure of process success was based on video recordings by ≥70%. The lecturer’s reflection to demonstrate the readiness in the teaching, and the student’s reflection is ≥ 60%. The results of mantee and student at every stage are: 81%, 69%, 88%, and 50%; 72%, 92%, 73%, and 85% of context, experience, reflection, and action. The results of the evaluation there was a significant difference before and after the learning based on RPP (p = 0.035). So, mentees was able to manage RPP and able to make students active to learn from theory to practice.
UJI IN SILICO SENYAWA 2,6-DIHIDROKSIANTRAQUINON SEBAGAI LIGAN PADA RESEPTOR ESTROGEN ALFA Felicia Fraulein Setiawan; Enade Perdana Istyastono
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 12, No 2 (2015)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (435.388 KB) | DOI: 10.24071/jpsc.00137

Abstract

Previous studies has shown that estrogen receptor alpha that binds to estrogen may increase cancer cell proliferation, thus estrogen receptor alpha can be targeted to cure breast cancer. The aim of this in silico study is to test whether phytoestrogen 2,6-dihydroxyanthraquinone is a ligand of estrogen receptor alpha. Setiawati et al. (2014) has established a valid protocol for Structure Based Virtual Screening using molecular docking software PLANTS 1.2. This protocol is used to test 2,6-dihydroxyanthraquinone as ligand for estrogen receptor alpha. Output from the protocol is analyzed using a post-docking analysis method developed by Istyastono (2015) in R 3.0.2. Visualization of binding pose is generated with PyMOL 1.2. Results show that 2,6-dihydroxyanthraquinone cannot be identified as a ligand of estrogen receptor alpha. The method used in this study is not suitable to identify 2,6-dihydroxyanthraquinone, which is a marginal active substance, as active ligand. Further study to develop a suitable method to identify marginal active substances as ligands in estrogen receptor alpha is needed.
THE USE OF INTERNET AND SOCIAL MEDIA FOR DRUG INFORMATION SERVICES IN PHARMACIES IN YOGYAKARTA PROVINCE: A STUDY OF ASTHMA CARE Fajar Ira Juwita; Aris Widayati; Enade Perdana Istyastono
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 17, No 1 (2020)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (482.059 KB) | DOI: 10.24071/jpsc.002181

Abstract

Industrial revolution 4.0 is the process of digitizing the industry that leds health services in the era of application of Information and Communication Technology (ICT) called e-health. The application of ICT in Pharmacy is known as e-pharmacy. The role of pharmacists in Drug Information Services by utilizing ICTs has an effect on e-health literacy which ultimately supports the success of patient therapy. This is very important for patients with chronic diseases who are receiving treatment for a long time, one of which is asthma patients. Therefore, this study aims to explore pharmacist perceptions regarding the use of the internet and social media for drug information services, with a case study of services in asthma patients. This research is descriptive with a qualitative approach. Data is collected by interviews using an interview guide that has been validated in a professional judgment. Interviews were conducted with pharmacist participants who provided pharmacy services to asthma patients, who were selected purposively in March to July 2019. Data from interviews were transcribed verbatim, then a thematic analysis was performed. Ethical clearance has been obtained under number 945/ C.16/ FK/ 2019. The results of the study mention the use of the internet and social media indicate the potential capabilities of pharmacists in health services and also the challenges of transformation to the role of pharmacists in the e-pharmacy era. This study also mentions the urgency of establishing regulations regarding e-pharmacy that is driven by the violation from the internet and social media use. Improvement of ICT infrastructure in the pharmacy field as well as the pharmacist's contribution on the provision of drug information for chronic diseases, including asthma, are urgently required.
VIRTUAL SCREENING CAMPAIGNS ON ISOFLAVONES TO DISCOVER POTENT CYCLOOXYGENASE-2 INHIBITORS Enade Perdana Istyastono
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 14, No 2 (2017)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (505.928 KB) | DOI: 10.24071/jpsc.00698

Abstract

By employing recently published structure-based virtual screening (SBVS) to identify potent cyclooxygenase-2 (COX-2) inhibitors, all isoflavones collected by ZINC15 database were virtually screened. There were 3371 isoflavones in ZINC15 database and 1356 compounds out of them met the Lipinskis rule of 5. Notably, only 3 isoflavones out of those 1356 compounds were identified as potent COX-2 inhibitors.
Co-Authors ., Jumina Abdul Mutholib Aditya Asyhar Agnes Mutiara Kurniawan Agnes Nora Iska Harnita Agnes Nora Iska Harnita Agung Endro Nugroho Agustina Setiawati Akhmad Darmawan Andreas Asdi Utama ARGUN WIDARSA ARIEF NURROCHMAD As'ari Nawawi Berlina, Violita Yessi Bonifacius Ivan Wiranata Bonifacius Ivan Wiranata Bonifacius Ivan Wiranata Chrisanti, Marcella Widya Chrisologus Ivan Prasetyo David Chandra Putra Dewi Setyaningsih Dina Christin Ayuning Putri Dita Maria Virginia Eko Yuliyanto Eko Yuliyanto, Eko Esti Mumpuni Evy Fenny Veronica Fajar Agung Dwi Hartanto Fajar Ira Juwita Farach Khanifah Felicia Felicia Felicia Fraulein Setiawan Fitria Fatichatul Hidayah Fitria Fatichatul Hidayah Fitria Fatichatul Hidayah Florentinus D.O. Riswanto Florentinus Dika Octa Riswanto Florentinus Dika Octa Riswanto Florentinus Dika Octa Riswanto Florentinus Dika Octa Riswanto Fransiscus Deddy Riandono Fransiska Kurniawan Gani, Michael Gatot Nugroho Susanto Gerry Nugraha Glory Ivana Ardine Harno Dwi Pranowo Harno Dwi Pranowo Harno Dwi Pranowo Herluin Sekar Krisantia I Gusti Ayu Intan Puspita Dewi Ignasius Widya Parahita Putranto Ignatius Yulius Kristio Budiasmoro Iqmal Tahir Iwan J. P. de Esch Jeffry Julianus Julyus Jason Mark Jutti Levita Liana Roh Widiyani Liliana Liliana Lukman Hakim Marchaban Marchaban Marchaban Marchaban Marchaban Marchaban Maria Ludya Pulung Maywan Hariono Maywan Hariono Michael Raharja Gani Michael Raharja Gani Michael Raharja Gani Michael Resta Surya Yanuar Muhamad Hanafi MUHAMMAD RADIFAR Muhammad Radifar Muhammad Radifar Muhammad Radifar Natalia Kristina Nugraha, Gerry Nunung Priyatni Nunung Yuniarti Nunung Yuniarti Nunung Yuniarti Nunung Yuniarti Nunung Yuniarti Nunung Yuniarti Nunung Yuniarti Octa Riswanto , Florentinus Dika OISAN OISAN Oka, Mitsue Perdana Adhi Nugroho Pramono, Zita Dhirani Primana, Mala Hikmawan Pudjono Pudjono Radite Yogaswara Rekso, Putri Ayu Dharmo reza eka putra Riandono, Fransiscus Deddy Rini Dwiastuti Rizna Triana Dewi Roy Gunawan Wicaksono Rr. Sri Untari Siwi S.M.P Sardjiman Sardjiman Slamet Ibrahim - Sri Hartati Yuliani Sri Noegrohati Sri Noegrohati St. Layli Prasojo Stefanus Layli Prasojo Stephanus Satria Wira Waskitha Sudibyo Martono Sudibyo Martono Sudibyo Martono Sudibyo Martono Sudibyo Martono Supardjan . Supardjan . Supardjan A. Margono Supardjan A. Margono Supardjan A.M Supardjan A.M. Supardjan AM Tasia Amelia Titien Siwi Hartayu Umar Anggara Jenie Vivitri Dewi Prasasty Waskitha, Stephanus Satria Wira Widayati, Aris Windah, Axl Laurens Lukas Wira Waskitha, Stephanus Satria Wiranata, Bonifacius Ivan YANTI SUSILAWATI Yohanes Eko Adi Prasetyanto Yosef Wijoyo Yosef Wijoyo Yosef Wijoyo, Yosef Yosi Bayu Murti Yulia Anita YUMI RAHMADANI Yuniarti, Nunung Zullies Ikawati Zullies Ikawati