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All Journal Journal of Food and Pharmaceutical Science Indonesian Journal of Pharmaceutical Science and Technology Jurnal Ilmu Farmasi dan Farmasi Klinik (Journal of Pharmaceutical Science and Clinical Pharmacy) MPI (Media Pharmaceutica Indonesiana) INDONESIAN JOURNAL OF PHARMACY JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Farmasi Sains dan Komunitas (JFSK) JURNAL ILMU KEFARMASIAN INDONESIA Jurnal Jamu Indonesia Cendekia Journal of Pharmacy MEDICINUS
Dewi Setyaningsih
Fakultas Farmasi, Universitas Sanata Dharma
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Education Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience Public Health Other

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Journal : INDONESIAN JOURNAL OF PHARMACY

 1 
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
CONSTRUCTION OF IN SILICO STRUCTURE-BASED SCREENING TOOLS TO STUDY THE OXIDATIVE METABOLITES FORMATION OF CURCUMIN BY HUMAN CYTOCHROME 450 3A4 Dewi Setyaningsih; Muhammad Radifar; Yosi Bayu Murti; Enade Perdana Istyastono
Indonesian Journal of Pharmacy Vol 24 No 2, 2013
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (426.033 KB) | DOI: 10.14499/indonesianjpharm24iss2pp75-85

Abstract

Cytochrome P450 3A4 (CYP3A4) is a phase 1 metabolism enzyme which is responsible for the metabolism of about 3040% drug in the market. This CYP3A4 is the most abundant CYP450 expressed in human body and also the one who is responsible for the biotransformation of most drugs. The competitive inhibition of curcumin (a yellow bioactive pigment discovered in Curcuma sp.) towards human CYP3A4 indicates that curcumin can be a substrate for the enzyme. In this study, in silico approaches employing molecular docking and interaction fingerprinting were used to predict the binding mode and the site of metabolism (SOM) of curcumin. Together with the SOMs retrieved previously and the list of possible reactions catalyzed by CYP3A4, the docking and fingerprinting results indicate that the most probable metabolite of curcumin metabolism by human CYP3A4 is an oxidative metabolite 1-(3,4-dihydroxyphenyl)-5hydroxy-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3one.Key words: site of metabolism (SOM), curcumin, biotransformation, in silico, molecular docking, protein-ligand interaction fingerprinting
Co-Authors ACHMAD FUDHOLI Adelsiana Leda Adithya Guntur Agatha Budi Susiana Lestari Agatha Kania Ugahari Dyatmika Anastasia Bella Anastasia Melin Fitria Wulandari Angelina Kinsha Pandhita Arya Pratama Nugraha Pede Benedictus Wisnu Putra Jati Bianca Levie Tania Corina Febrianti Isabel Debby Yunita Debi Kristiananda Desy Natalia Rambu Padji Mahemba Enade Perdana Istyastono Ervan Setyo Nugroho Faustina Evania Ngai Feranita Elsa Papilaya Filisia Putri Rosari Florentinus Dika Octa Riswanto Giovanny Leonarda Istyastono, Enade Perdana Jeanne Magistra Noverita Juvita Lisu Allo Kevin Cahaya Putra Lidvina Niken Yasacaxena Yasacaxena Lintang Adelya Lusiana Lusiana Maria Aurelia Afila Tutonugi Mase Mase Matea Nirmala Defi Maywan Hariono Melania Oktafera Monica Selena Muhammad Radifar Ni Gusti Ayu Diantari Paulina Nadya Feranti Pebby Lorenza Pisga Chrisita Dewi Putri Teresa Rery Weru Radhita Tyastu Puteri Winengku Reynaldo Tiara Rini Dwiastuti ROCHMAT MUDJAHID Sangga Putra Dewa SUDIBYO MARTONO Teresia Kiki Oktavianti Theodora Dominika Gadi Seran Theresia Helena Tokan Titien Siwi Hartayu Triana Hertiani Veronica Arien Widyarahma Vicha Putri Kandari WOUTER L.J. HINRICHS Yohanes Krisna Wisnumurti YOSI BAYU MURTI Yosi Bayu Murti Zerlinda Clara Auw