Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1
The discovery of potent anti-inflammatory agents through inhibition of prostaglandin E2 (PGE2) via microsomal prostaglandin E2 synthase-1 (mPGES-1) blocking has been proven to be an important game changer in pharmaceutical industry in recent years. In this study, new chalcone derivative has been suc...
| Main Authors: | , , , |
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| Format: | Book Chapter |
| Language: | English English |
| Published: |
Trans Tech Publications Ltd
2020
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| Online Access: | http://irep.iium.edu.my/80242/ http://irep.iium.edu.my/80242/1/80242_Synthesis%2C%20In%20silico%20molecular%20docking%20modeling.pdf http://irep.iium.edu.my/80242/2/80242_Synthesis%2C%20In%20silico%20molecular%20docking%20modeling_SCOPUS.pdf |
| _version_ | 1848788922873675776 |
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| author | Sanphetchaloemchok, Pitipat Mohd Aluwi, Mohd Fadhlizil Fasihi Rullah, Kamal Wai, Lam Kok |
| author_facet | Sanphetchaloemchok, Pitipat Mohd Aluwi, Mohd Fadhlizil Fasihi Rullah, Kamal Wai, Lam Kok |
| author_sort | Sanphetchaloemchok, Pitipat |
| building | IIUM Repository |
| collection | Online Access |
| description | The discovery of potent anti-inflammatory agents through inhibition of prostaglandin E2 (PGE2) via microsomal prostaglandin E2 synthase-1 (mPGES-1) blocking has been proven to be an important game changer in pharmaceutical industry in recent years. In this study, new chalcone derivative has been successfully synthesized via Claisen-Schmidt condensation reaction. The compound was then docked into mPGES-1 active site to predict anti-inflammatory properties through ligand-enzyme interaction investigation. The data collected from in silico molecular docking simulation and pharmacophore modeling studies provide important insight on the molecular conformation and further shed light towards structural modification of the future novel mPGES-1 inhibitor. |
| first_indexed | 2025-11-14T17:48:32Z |
| format | Book Chapter |
| id | iium-80242 |
| institution | International Islamic University Malaysia |
| institution_category | Local University |
| language | English English |
| last_indexed | 2025-11-14T17:48:32Z |
| publishDate | 2020 |
| publisher | Trans Tech Publications Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | iium-802422020-10-07T02:11:40Z http://irep.iium.edu.my/80242/ Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 Sanphetchaloemchok, Pitipat Mohd Aluwi, Mohd Fadhlizil Fasihi Rullah, Kamal Wai, Lam Kok RS403 Materia Medica-Pharmaceutical Chemistry The discovery of potent anti-inflammatory agents through inhibition of prostaglandin E2 (PGE2) via microsomal prostaglandin E2 synthase-1 (mPGES-1) blocking has been proven to be an important game changer in pharmaceutical industry in recent years. In this study, new chalcone derivative has been successfully synthesized via Claisen-Schmidt condensation reaction. The compound was then docked into mPGES-1 active site to predict anti-inflammatory properties through ligand-enzyme interaction investigation. The data collected from in silico molecular docking simulation and pharmacophore modeling studies provide important insight on the molecular conformation and further shed light towards structural modification of the future novel mPGES-1 inhibitor. Trans Tech Publications Ltd 2020-03-12 Book Chapter PeerReviewed application/pdf en http://irep.iium.edu.my/80242/1/80242_Synthesis%2C%20In%20silico%20molecular%20docking%20modeling.pdf application/pdf en http://irep.iium.edu.my/80242/2/80242_Synthesis%2C%20In%20silico%20molecular%20docking%20modeling_SCOPUS.pdf Sanphetchaloemchok, Pitipat and Mohd Aluwi, Mohd Fadhlizil Fasihi and Rullah, Kamal and Wai, Lam Kok (2020) Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1. In: Industrial science and technology : symposium on industrial science and technology (SISTEC 2019). Materials science forum, 981 . Trans Tech Publications Ltd, Switzerland, pp. 247-252. ISBN 978-303571664-1 https://www.scientific.net/MSF.981.247 10.4028/www.scientific.net/MSF.981.247 |
| spellingShingle | RS403 Materia Medica-Pharmaceutical Chemistry Sanphetchaloemchok, Pitipat Mohd Aluwi, Mohd Fadhlizil Fasihi Rullah, Kamal Wai, Lam Kok Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 |
| title | Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 |
| title_full | Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 |
| title_fullStr | Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 |
| title_full_unstemmed | Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 |
| title_short | Synthesis, In silico molecular docking modeling and pharmacophore mapping of (E)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin E synthase-1 |
| title_sort | synthesis, in silico molecular docking modeling and pharmacophore mapping of (e)-3-(4-hydroxy-2,6-dimethoxyphenyl)-1-phenylprop-2-en-1- one as potential new inhibitor of microsomal prostaglandin e synthase-1 |
| topic | RS403 Materia Medica-Pharmaceutical Chemistry |
| url | http://irep.iium.edu.my/80242/ http://irep.iium.edu.my/80242/ http://irep.iium.edu.my/80242/ http://irep.iium.edu.my/80242/1/80242_Synthesis%2C%20In%20silico%20molecular%20docking%20modeling.pdf http://irep.iium.edu.my/80242/2/80242_Synthesis%2C%20In%20silico%20molecular%20docking%20modeling_SCOPUS.pdf |