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Structure base virtual screening for identifying inflammatory inhibitors

Phospholipase A2 (PLA2) is an enzyme that induces inflammation, making PLA2 activity an effective approach to reduce inflammation. Therefore, investigating natural compounds for this PLA2 inhibitory activity has important therapeutic potential. The objective of this study was to investigate the pote...

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Main Authors: Mohamed Tap, Fatahiya, Ahmad Khairudin, Nurul Bahiyah, Mustafa, Iswaibah
Format: Conference or Workshop Item
Language:English
Published: 2021
Subjects:
T Technology (General)
Online Access:http://eprints.utm.my/id/eprint/96722/1/NurulBahiyah2021_StructureBaseVirtualScreeningforIdentifying.pdf
http://eprints.utm.my/id/eprint/96722/
http://dx.doi.org/10.1088/1757-899X/1051/1/012014
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spelling my.utm.967222022-08-17T08:35:16Z http://eprints.utm.my/id/eprint/96722/ Structure base virtual screening for identifying inflammatory inhibitors Mohamed Tap, Fatahiya Ahmad Khairudin, Nurul Bahiyah Mustafa, Iswaibah T Technology (General) Phospholipase A2 (PLA2) is an enzyme that induces inflammation, making PLA2 activity an effective approach to reduce inflammation. Therefore, investigating natural compounds for this PLA2 inhibitory activity has important therapeutic potential. The objective of this study was to investigate the potential inhibitors for inflammatory diseases through a virtual screening approach. Out of 10,000 compounds from zinc database, only five compounds were selected based on the lowest free energy binding and further used for molecular interaction analysis. These five compounds were Metacetamol (-11.43 kcal/mol), 7-Methoxybenzofuran-2-carboxylic acid (-10.22 kcal/mol), 6-nitro-4H-1,3-benzodioxine-8-carbaldehyde (-10.08kcal/mol), 4-(2-Amino-1,3-thiazol-4-yl)benzene-1,3-diol (-9.86 kcal/mol), and 1-Ethyl-1H-indole-3-carbaldehyde (-9.53 kcal/mol). These findings also provide insight on valuable implications for the use of these five compounds in treating inflammation, and may help researchers develop more natural bioactive compounds in daily foods as anti-inflammatory agent. 2021 Conference or Workshop Item PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/96722/1/NurulBahiyah2021_StructureBaseVirtualScreeningforIdentifying.pdf Mohamed Tap, Fatahiya and Ahmad Khairudin, Nurul Bahiyah and Mustafa, Iswaibah (2021) Structure base virtual screening for identifying inflammatory inhibitors. In: 5th International Conference on Advanced Technology and Applied Sciences 2020 ICATAS 2020 in conjunction with the 6th Malaysia-Japan Joint International Conference 2020 MJJIC 2020 (ICATAS-MJJIC 2020), 7 - 9 October 2021, Kuala Lumpur, Malaysia. http://dx.doi.org/10.1088/1757-899X/1051/1/012014
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
language English
topic T Technology (General)
spellingShingle T Technology (General)
Mohamed Tap, Fatahiya
Ahmad Khairudin, Nurul Bahiyah
Mustafa, Iswaibah
Structure base virtual screening for identifying inflammatory inhibitors
description Phospholipase A2 (PLA2) is an enzyme that induces inflammation, making PLA2 activity an effective approach to reduce inflammation. Therefore, investigating natural compounds for this PLA2 inhibitory activity has important therapeutic potential. The objective of this study was to investigate the potential inhibitors for inflammatory diseases through a virtual screening approach. Out of 10,000 compounds from zinc database, only five compounds were selected based on the lowest free energy binding and further used for molecular interaction analysis. These five compounds were Metacetamol (-11.43 kcal/mol), 7-Methoxybenzofuran-2-carboxylic acid (-10.22 kcal/mol), 6-nitro-4H-1,3-benzodioxine-8-carbaldehyde (-10.08kcal/mol), 4-(2-Amino-1,3-thiazol-4-yl)benzene-1,3-diol (-9.86 kcal/mol), and 1-Ethyl-1H-indole-3-carbaldehyde (-9.53 kcal/mol). These findings also provide insight on valuable implications for the use of these five compounds in treating inflammation, and may help researchers develop more natural bioactive compounds in daily foods as anti-inflammatory agent.
format Conference or Workshop Item
author Mohamed Tap, Fatahiya
Ahmad Khairudin, Nurul Bahiyah
Mustafa, Iswaibah
author_facet Mohamed Tap, Fatahiya
Ahmad Khairudin, Nurul Bahiyah
Mustafa, Iswaibah
author_sort Mohamed Tap, Fatahiya
title Structure base virtual screening for identifying inflammatory inhibitors
title_short Structure base virtual screening for identifying inflammatory inhibitors
title_full Structure base virtual screening for identifying inflammatory inhibitors
title_fullStr Structure base virtual screening for identifying inflammatory inhibitors
title_full_unstemmed Structure base virtual screening for identifying inflammatory inhibitors
title_sort structure base virtual screening for identifying inflammatory inhibitors
publishDate 2021
url http://eprints.utm.my/id/eprint/96722/1/NurulBahiyah2021_StructureBaseVirtualScreeningforIdentifying.pdf
http://eprints.utm.my/id/eprint/96722/
http://dx.doi.org/10.1088/1757-899X/1051/1/012014
_version_ 1743107019044290560
score 13.211869

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