Cover Image

Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase

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

Full description

Saved in:
Bibliographic Details
Main Authors: Alias, Norsyuhada, Ghazali, Siti Nur Akmal, Abdul Hamid, Azzmer Azzar
Format: Article
Language:English
Published: Kulliyyah of Allied Health Sciences, IIUM 2020
Subjects:
Q Science (General)
Online Access:http://irep.iium.edu.my/85215/1/429-Article%20Text-2208-1-10-20201027.pdf
http://irep.iium.edu.my/85215/
https://www.iium.edu.my/kulliyyah/kahs/international-journal-of-allied-health-sciences-ijahs
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.iium.irep.85215
record_format dspace
spelling my.iium.irep.852152020-11-26T06:34:23Z http://irep.iium.edu.my/85215/ Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase Alias, Norsyuhada Ghazali, Siti Nur Akmal Abdul Hamid, Azzmer Azzar Q Science (General) Obesity has been classified as a disease that affects many people around the globe. The prevalence continues to rise each year, thus finding an effective and safe treatment as an anti-obesity drug is a major issue for researchers. At present, the only anti-obesity that gained approval for long-term treatment 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 leave 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. 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 a strong hydrogen bond with key amino acid Ser152 in the catalytic triad and showed good ligand recognition as it also had a strong hydrogen bond with His151, Phe215, and Arg256. Pancreatic lipase-astragalin complex underwent molecular dynamic (MD) simulation using GROMACS ver. 4. Docking simulation revealed that this complex was more stable compared to the pancreatic lipase-orlistat complex. This preliminary in silico result proposed that astragalin might act as an anti-obesity agent through pancreatic lipase inhibition action. Kulliyyah of Allied Health Sciences, IIUM 2020-07-22 Article PeerReviewed application/pdf en http://irep.iium.edu.my/85215/1/429-Article%20Text-2208-1-10-20201027.pdf Alias, Norsyuhada and Ghazali, Siti Nur Akmal and Abdul Hamid, Azzmer Azzar (2020) Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase. International Journal of Allied Health Sciences (IJAHS), 4 (2). pp. 1175-1190. E-ISSN 2600-8491 https://www.iium.edu.my/kulliyyah/kahs/international-journal-of-allied-health-sciences-ijahs
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
language English
topic Q Science (General)
spellingShingle Q Science (General)
Alias, Norsyuhada
Ghazali, Siti Nur Akmal
Abdul Hamid, Azzmer Azzar
Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
description Obesity has been classified as a disease that affects many people around the globe. The prevalence continues to rise each year, thus finding an effective and safe treatment as an anti-obesity drug is a major issue for researchers. At present, the only anti-obesity that gained approval for long-term treatment 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 leave 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. 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 a strong hydrogen bond with key amino acid Ser152 in the catalytic triad and showed good ligand recognition as it also had a strong hydrogen bond with His151, Phe215, and Arg256. Pancreatic lipase-astragalin complex underwent molecular dynamic (MD) simulation using GROMACS ver. 4. Docking simulation revealed that this complex was more stable compared to the pancreatic lipase-orlistat complex. This preliminary in silico result proposed that astragalin might act as an anti-obesity agent through pancreatic lipase inhibition action.
format Article
author Alias, Norsyuhada
Ghazali, Siti Nur Akmal
Abdul Hamid, Azzmer Azzar
author_facet Alias, Norsyuhada
Ghazali, Siti Nur Akmal
Abdul Hamid, Azzmer Azzar
author_sort Alias, Norsyuhada
title Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
title_short Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
title_full Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
title_fullStr Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
title_full_unstemmed Molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
title_sort molecular docking and dynamic simulation of astragalin reveals inhibitory potential against pancreatic lipase
publisher Kulliyyah of Allied Health Sciences, IIUM
publishDate 2020
url http://irep.iium.edu.my/85215/1/429-Article%20Text-2208-1-10-20201027.pdf
http://irep.iium.edu.my/85215/
https://www.iium.edu.my/kulliyyah/kahs/international-journal-of-allied-health-sciences-ijahs
_version_ 1684653121283817472
score 13.211869

Similar Items