Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction
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 ab...
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doaj-64866539208346768bd5f08580f98e012020-11-24T21:07:25ZengITB Journal PublisherJournal of Mathematical and Fundamental Sciences2337-57602338-55102018-08-0150220321910.5614/j.math.fund.sci.2018.50.2.8Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET PredictionJuni Ekowati0Nuzul Wahyuning Diyah1Kholis Amalia Nofianti2Iwan Sahrial Hamid3Siswandono4Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kampus B Universitas Airlangga, Jalan Airlangga No. 4-6, Surabaya 60115, Jawa Timur, IndonesiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Kampus B Universitas Airlangga, Jalan Airlangga No. 4-6, Surabaya 60115, Jawa Timur, IndonesiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Kampus B Universitas Airlangga, Jalan Airlangga No. 4-6, Surabaya 60115, Jawa Timur, IndonesiaDepartment of Basic Veterinary Medicine, Faculty of Veterinary Medicine, Kampus C Universitas Airlangga, Jalan Dr. Ir. H. Soekarno, Mulyorejo, Surabaya 60115, Jawa Timur, IndonesiaDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Kampus B Universitas Airlangga, Jalan Airlangga No. 4-6, Surabaya 60115, Jawa Timur, IndonesiaP2Y12 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.http://journals.itb.ac.id/index.php/jmfs/article/view/6448ADMET predictionantiplateletferulic acidmolecular dockingP2Y12 receptor |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Juni Ekowati Nuzul Wahyuning Diyah Kholis Amalia Nofianti Iwan Sahrial Hamid Siswandono |
spellingShingle |
Juni Ekowati Nuzul Wahyuning Diyah Kholis Amalia Nofianti Iwan Sahrial Hamid Siswandono Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction Journal of Mathematical and Fundamental Sciences ADMET prediction antiplatelet ferulic acid molecular docking P2Y12 receptor |
author_facet |
Juni Ekowati Nuzul Wahyuning Diyah Kholis Amalia Nofianti Iwan Sahrial Hamid Siswandono |
author_sort |
Juni Ekowati |
title |
Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction |
title_short |
Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction |
title_full |
Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction |
title_fullStr |
Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction |
title_full_unstemmed |
Molecular Docking of Ferulic Acid Derivatives on P2Y12 Receptor and their ADMET Prediction |
title_sort |
molecular docking of ferulic acid derivatives on p2y12 receptor and their admet prediction |
publisher |
ITB Journal Publisher |
series |
Journal of Mathematical and Fundamental Sciences |
issn |
2337-5760 2338-5510 |
publishDate |
2018-08-01 |
description |
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. |
topic |
ADMET prediction antiplatelet ferulic acid molecular docking P2Y12 receptor |
url |
http://journals.itb.ac.id/index.php/jmfs/article/view/6448 |
work_keys_str_mv |
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