Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor

Obesity has been classified as a disease that affects many people around the globe including Malaysia. The prevalence continues to rise each year, thus finding an effective and safe treatment as an anti-obesity drug is a major issue to researchers. At present, the only anti-obesity that gained appro...

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Main Authors:	Ghazali, Siti Nur Akmal, Alias, Norsyuhada, Abdul Hamid, Azzmer Azzar
Format:	Conference or Workshop Item
Language:	English
Published:	2017
Subjects:	RM Therapeutics. Pharmacology
Online Access:	http://irep.iium.edu.my/54635/ http://irep.iium.edu.my/54635/ http://irep.iium.edu.my/54635/6/Biomed%20sympo%202017.pdf

id	iium-54635
recordtype	eprints
spelling	iium-546352017-11-21T03:54:32Z http://irep.iium.edu.my/54635/ Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor Ghazali, Siti Nur Akmal Alias, Norsyuhada Abdul Hamid, Azzmer Azzar RM Therapeutics. Pharmacology Obesity has been classified as a disease that affects many people around the globe including Malaysia. The prevalence continues to rise each year, thus finding an effective and safe treatment as an anti-obesity drug is a major issue to researchers. At present, the only anti-obesity that gained approval by the Food and Drug Administration (FDA) is Orlistat. It acts by inhibiting pancreatic lipase activity. Unfortunately it is a synthetic drug and comes with unpleasant side-effects. Hence, there is a need to search for pancreatic lipase inhibitor from natural resources. Several studies have revealed that flavonoids from Nelumbo nucifera leaves extract showed pancreatic lipase-inhibitory activity. In this study flavonoids from N. nucifera namely leucoanthocyadin, rutin and astragalin were chosen to undergo molecular docking analysis using AutoDock 4.2. Molecular docking is an in silico method to predict the binding site of the selected compounds towards pancreatic lipase structure. Docking simulation revealed that astragalin displayed the best affinity towards pancreatic lipase as compared to the other two flavonoids. Astragalin produced more hydrogen bonds and had lower free binding energy compared to orlistat. Moreover, astragalin formed strong hydrogen bond with key amino acid Ser 152 in the catalytic triad and showed good ligand recognition as it also had strong hydrogen bond with His 151, Phe 215 and Arg 256. This preliminary in silico result proposes that astragalin might act as an anti-obesity agent through pancreatic lipase inhibition action. 2017-05-12 Conference or Workshop Item NonPeerReviewed application/pdf en http://irep.iium.edu.my/54635/6/Biomed%20sympo%202017.pdf Ghazali, Siti Nur Akmal and Alias, Norsyuhada and Abdul Hamid, Azzmer Azzar (2017) Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor. In: 8th Malaysian Symposium of Biomedical Science, 12th-14th May 2017, Kuantan, Pahang. (Unpublished) http://primanexus.com.my/events/8th-malaysian-symposium-of-biomedical-science
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English
topic	RM Therapeutics. Pharmacology
spellingShingle	RM Therapeutics. Pharmacology Ghazali, Siti Nur Akmal Alias, Norsyuhada Abdul Hamid, Azzmer Azzar Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
description	Obesity has been classified as a disease that affects many people around the globe including Malaysia. The prevalence continues to rise each year, thus finding an effective and safe treatment as an anti-obesity drug is a major issue to researchers. At present, the only anti-obesity that gained approval by the Food and Drug Administration (FDA) is Orlistat. It acts by inhibiting pancreatic lipase activity. Unfortunately it is a synthetic drug and comes with unpleasant side-effects. Hence, there is a need to search for pancreatic lipase inhibitor from natural resources. Several studies have revealed that flavonoids from Nelumbo nucifera leaves extract showed pancreatic lipase-inhibitory activity. In this study flavonoids from N. nucifera namely leucoanthocyadin, rutin and astragalin were chosen to undergo molecular docking analysis using AutoDock 4.2. Molecular docking is an in silico method to predict the binding site of the selected compounds towards pancreatic lipase structure. Docking simulation revealed that astragalin displayed the best affinity towards pancreatic lipase as compared to the other two flavonoids. Astragalin produced more hydrogen bonds and had lower free binding energy compared to orlistat. Moreover, astragalin formed strong hydrogen bond with key amino acid Ser 152 in the catalytic triad and showed good ligand recognition as it also had strong hydrogen bond with His 151, Phe 215 and Arg 256. This preliminary in silico result proposes that astragalin might act as an anti-obesity agent through pancreatic lipase inhibition action.
format	Conference or Workshop Item
author	Ghazali, Siti Nur Akmal Alias, Norsyuhada Abdul Hamid, Azzmer Azzar
author_facet	Ghazali, Siti Nur Akmal Alias, Norsyuhada Abdul Hamid, Azzmer Azzar
author_sort	Ghazali, Siti Nur Akmal
title	Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
title_short	Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
title_full	Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
title_fullStr	Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
title_full_unstemmed	Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
title_sort	molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor
publishDate	2017
url	http://irep.iium.edu.my/54635/ http://irep.iium.edu.my/54635/ http://irep.iium.edu.my/54635/6/Biomed%20sympo%202017.pdf
first_indexed	2023-09-18T21:17:17Z
last_indexed	2023-09-18T21:17:17Z
_version_	1777411646933696512

Molecular docking of selected flavonoid compounds from nelumbo nucifera as potential pancreatic lipase inhibitor

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