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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 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

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Abstract

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.

Item Type: Book Chapter
Additional Information: 9020/80242
Uncontrolled Keywords: Chalcone derivative, docking, pharmacophore, mPGES-1
Subjects: R Medicine > RS Pharmacy and materia medica > RS403 Materia Medica-Pharmaceutical Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Pharmacy
Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry
Depositing User: Dr Kamal Rullah
Date Deposited: 30 Apr 2020 14:38
Last Modified: 30 Apr 2020 14:38
URI: http://irep.iium.edu.my/id/eprint/80242

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