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All Journal Indonesian Journal of Cancer Chemoprevention Journal of Mathematical and Fundamental Sciences JPM17: Jurnal Pengabdian Masyarakat UNEJ e-Proceeding Berkala Kedokteran JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Panrita Abdi - Jurnal Pengabdian pada Masyarakat Universa Medicina ALCHEMY Jurnal Penelitian Kimia JSFK (Jurnal Sains Farmasi & Klinis) PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat Jurnal Abdi: Media Pengabdian Kepada Masyarakat Journal of halal product and research (JHPR) Berkala Ilmiah Kimia Farmasi Pharmaceutical Sciences and Research (PSR) Camellia
Juni Ekowati
Departemen Ilmu Kefarmasian, Fakultas Farmasi, Universitas Airlangga
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Journal : Journal of Mathematical and Fundamental Sciences

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Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction Juni Ekowati; Nuzul Wahyuning Diyah; Kholis Amalia Nofianti; Iwan Sahrial Hamid; Siswandono Siswandono
Journal of Mathematical and Fundamental Sciences Vol. 50 No. 2 (2018)
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.2018.50.2.8

Abstract

P2Y12 is a platelet receptor that is involved in ADP signal transduction and is an attractive target for antithrombotic drugs. The side effects of antithrombotic drugs are not pleasant for the patient, so research into the development of new antithrombotic agents is still necessary. Evaluation of absorption, distribution, metabolism, elimination, and the toxicity profile of candidate drugs is an important step in drug development. The aim of this study was to predict the potency of ferulic acid (FA) and its derivatives (FA1-24) as antiplatelet drugs by a docking study on the P2Y12 receptor (PDB ID: 4PXZ) and their ADMET performance. The docking study was performed using Molegro Virtual Docker, version 5.5. ADMET prediction of FA was conducted using the pkCSM online tool. The results of the in silico study showed that FA-19 had the lowest MolDock score (MDS), which means that this compound is predicted to have the greatest activity. FA-19 is also predicted to be practically non-toxic. It is expected that FA-19 will have good intestinal absorption and is similarly distributed in the intestine and in the blood plasma. Its penetration in the blood-brain barrier is moderate but does not inhibit the CYP2D6 and CYP3A4 enzymes.
Co-Authors Achmad Toto Poernomo Achmad Toto Purnomo Adam Hermawan Adinda Adelia Wulandari Aileen Syifa Ghifari Akhmad Aminur Rizqia Albertus Aditya Setiawan Angkasa Megistra Ulvan Asri Darmawati Bambang Tri Purwanto Bastiana Bermawi Dewi Isadiartuti Dewi Melani Hariyadi Diyah, Nuzul Wahyuning Edy Meiyanto Edy Meiyanto Engrid Juni Astuti Erika Christy Marentek Erlina Ardhayanti Farida Ifadotunnikmah Fawaz Shihab Galih Satrio Putra Galih Satrio Putra, Galih Satrio Ghinalya Chalbi Ananda Ghinalya Chalbi Ananda Gusti Rizaldi Hadi Poerwono Hanifah Ridha Rabbani Heinrich Dengi I NYOMAN WIJAYA Ilham Bagus Sagitaras Imamatin Nufus Melania Isnaeni isnaeni, isnaeni isnaeni Istna Nur’ainul Yaqin Istna Nur’ainul Yaqin Itsna Nur ‘Ainul Yaqin Iwan Sahrial Hamid Iwan Sahrial Hamid Julian Dwi Susanto Kholidah Febriani M. Faris Adrianto Marcellino Rudyanto Marcellino Rudyanto Melanny Ika Sulistyowati Melanny Ika Sulistyowaty Mochammad Yuwono Mohammad Rizki Fadhil Pratama Muhamad Ilham Royyan Nafi’ Muhammad Ilham Royyan Nafi Muhammad Yuwono Muhammad Yuwono Muhammad yuwono Muhammad yuwono, Muhammad Yuwono Muhammad Yuwono Neny Prawitasari Nofianti, Kholis Amalia Noor Erma Nasution Noor Erma Nasution Noor Erma Nasution Noor Erma Nasution Sugijanto Noor Erma Nasution Sugijanto Norhayati Norhayati Paramita, Diajeng Putri Praditapuspa, Ersanda Nurma Putri Hamidah Khairunnisa Rahman, Alief Putriana Rahmana Emran Kartasasmita Rais Razak Randiman, Sugijanto Sugijanto Rian Putra Pratama Riesta Prima Harinastitic Rosita Handayani Rossa Auli Tasha Ruri Intan Nurcahyaningtyas Ryan Afandi SETIAWAN, Catur Dian Shabrina Wahyu Hidayati Shigeru Sasaki Shigeru Sasaki Siswandono, Siswandono Siti Rahmah Sovia Aprina Basukia Sugijanto Sugijanto Kartosentono Sugijanto Kartosentono Sugijanto Sugijanto Sugijanto Sugijanto Randiman Sugijanto, Noor Erma Nasution Noor Erma Nasution Sukardiman Suko Hardjono Sulistyowati, Melanny Ika Suzana Syahrani, Achmad Thalia Vanessa Hartono Tiara Puspa Asriningrum Tri Widiandani Tutuk Budiati Tutuk Budiati Tutuk Budiati Tutuk Budiati Winanda Rizki Febrianti Wiwied Ekasari