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Enade Perdana Istyastono
Universitas Sanata Dharma
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Konstruksi dan Validasi Protokol Skrining Virtual Berbasis Struktur dengan Kode PDB 3MQE, 3NTG, dan 3LN0 untuk Penemuan Inhibitor Siklooksigenase-2 (COX-2) ESTI MUMPUNI; ARGUN WIDARSA; YANTI SUSILAWATI; OISAN OISAN; ARIEF NURROCHMAD; HARNO DWI PRANOWO; UMAR ANGGARA JENIE; ENADE PERDANA ISTYASTONO
JURNAL ILMU KEFARMASIAN INDONESIA Vol 12 No 1 (2014): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

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Abstract

Cyclooxygenase-2 (COX-2) inhibitors are high demand drugs in the market. However, available COX-2 inhibitors nowadays have many side effects. Therefore, there is still a need to develop more potent selective COX-2 inhibitors and one of the method that has been prove the effectivity and eficiency for new drugs research is in silico. Structure-based virtual screening (SBVS) protocols were developed to find COX-2 inhibitors using the Protein-Ligand ANT System (PLANTS) docking software, SPORES, BKChem and Open Babel. The directory of useful decoys (DUD) dataset for COX-2 was used to validate the protocols retrospectively; the DUD consist of 426 known COX-2 inhibitors and 13289 decoys. Based on criteria value of EF20% and EFmax used in the article from Huang et al (2006) and Yuniarti et al (2011), two validated protocol, AYO_COX2_v.1.1 and AYO_COX2_v.1.2 , showed good results
Uji Iritasi Sediaan Gel Penyembuh Luka Ekstrak Etanol Daun Binahong Menggunakan Slug Irritation Test SRI HARTATI YULIANI; YUMI RAHMADANI; ENADE PERDANA ISTYASTONO
JURNAL ILMU KEFARMASIAN INDONESIA Vol 14 No 2 (2016): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

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Penyembuhan luka adalah proses dinamik yang rumit dan belum sepenuhnya dimengerti. Proses penyembuhan luka terdiri dari 3 fase yaitu fase inflamasi, fase pembentukan jaringan dan fase remodeling. Lama fase inflamasi memegang peranan penting pada proses penyembuhan luka. Fase inflamasi yang panjang akan menyebabkan penundaan proses penyembuhan luka. Iritan dapat memperpanjang waktu pelepasan interleukin-1 and TNF-α. Hal tersebut akan menyebabkan matriks ekstraseluler yaitu suatu material penting dalam pembentukan jaringan baru terdegradasi. Sediaan penyembuh luka tidak boleh mengandung iritan, sehingga semua sediaan penyembuh luka harus diuji potensi iritasinya. Potensi iritasi gel penyembuh luka ekstrak etanol daun binahong telah diuji menggunakan slug irritation test. Validasi terhadap metode ini telah dilakukan dengan hasil sensitivitas dan spesifisitas masing-masing 100% pada nilai batas produksi mukus 8,79%. Metode ini valid untuk menentukan potensi iritasi terhadap suatu produk. Produksi mukus sediaan gel penyembuh luka ekstrak etanol daun binahong adalah 4,55% sehingga dapat disimpulkan sediaan tersebut tidak menimbulkan iritasi pada kulit.
Sidik Jari Interaksi Protein-Ligan Ansambel pada Konstruksi dan Validasi Protokol Penapisan Virtual Bertargetkan Reseptor Kemokine C-X-C Tipe 4 ENADE PERDANA ISTYASTONO; MUHAMMAD RADIFAR
JURNAL ILMU KEFARMASIAN INDONESIA Vol 15 No 1 (2017): JIFI
Publisher : Fakultas Farmasi Universitas Pancasila

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Abstract

Structure-Based Virtual Screening (SBVS) protocols targeting C-X-C chemokine receptor type 4 (CXCR4) have been constructed by employing PLANTS 1.2 to perform molecular docking simulations and PyPLIF 0.1.1 to identify Protein-Ligand Interaction Fingerprint (PLIF). By using ChemPLP score from PLANTS 1.2 and Tc-PLIF from PyPLIF 0.1.1 to select best pose in the retrospective SBVS showed Enrichment Factor (EF) values of less than the EF value of the reference SBVS (17.5). Nevertheless, the retrospective SBVS campaigns have also resulted in PLIF bitstrings for all poses resulted from the molecular docking simulations.In this article, binary Quantitative Structure-Activity Relationship (QSAR) analysis employing new predictors ensemble PLIF resulted from the retrospective SBVS campaings, instead of using PLIF bitsrings from the best pose only, are presented. The ensemble PLIF as predictors were calculated by taking into account all poses with ChemPLP score lower than a certain ChemPLP score as the predefi ned cutoff , and subsequently for every compound the percentage of “on” interactions was calculated for every PLIF bitstring. The predefi ned cutoff was selected by performing systematic trials to obtain a ChemPLP score as the cutoff with the highest F-score and Matthews correlation coeffi cient (MCC) value.The results showed that the F-score and MCC values could reach 0.58 and 0.61, respectively with EF value of 323.47, which was much better than the EF value of the reference SBVS protocol.
Co-Authors ARGUN WIDARSA ARIEF NURROCHMAD Esti Mumpuni Harno Dwi Pranowo MUHAMMAD RADIFAR OISAN OISAN Sri Hartati Yuliani Umar Anggara Jenie YANTI SUSILAWATI YUMI RAHMADANI