Staff View: Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)

Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)

The group X secreted phospholipase A2 (sPLA2-X) and cyclooxygenase-2 (COX-2) are enzymes involved in biosynthesis of prostaglandins, a potent mediator of inflammation. The sPLA2-X hydrolysed membrane phospholipids to arachidonic acid and further converted into prostaglandins by COX-2. Previous studi...

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Main Authors:	Nadri, Muhammad Helmi, Wan Salleh, Wan Mohd. Nuzul Hakimi
Format:	Article
Published:	Diva Enterprises Pvt. Ltd. 2020
Subjects:	Q Science (General) S Agriculture (General) T Technology (General)
Online Access:	http://eprints.utm.my/id/eprint/92422/ http://dx.doi.org/10.5958/0974-360X.2020.00392.3
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id	my.utm.92422
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spelling	my.utm.924222022-02-28T13:26:47Z http://eprints.utm.my/id/eprint/92422/ Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2) Nadri, Muhammad Helmi Wan Salleh, Wan Mohd. Nuzul Hakimi Q Science (General) S Agriculture (General) T Technology (General) The group X secreted phospholipase A2 (sPLA2-X) and cyclooxygenase-2 (COX-2) are enzymes involved in biosynthesis of prostaglandins, a potent mediator of inflammation. The sPLA2-X hydrolysed membrane phospholipids to arachidonic acid and further converted into prostaglandins by COX-2. Previous studies showed that naturally occurring phytochemicals reduced prostaglandins level in cell culture and animal models. In the present study, we investigated molecular interaction between ten phytochemicals from Piper species, with sPLA2-X and COX-2 using in silico molecular docking approaches for potential anti-inflammatory properties. The selected phytochemicals were subjected to docking simulation using Autodock 4.2 software. Docking results were compared with reference drugs including indomethacin, celecoxib and varespladib. The result identified cubebin as potential dual inhibitor of sPLA2-X and COX-2. This compound makes contact with protein target by forming hydrogen bonds and hydrophobic interactions. Cubebin is also predicted to have a lower COX-2 binding energy than indomethacin and celecoxib. Interaction of cubebin with sPLA2-X and COX-2 amino acids indicates the potential as dual enzyme inhibition activities. 1,*, Diva Enterprises Pvt. Ltd. 2020-05 Article PeerReviewed Nadri, Muhammad Helmi and Wan Salleh, Wan Mohd. Nuzul Hakimi (2020) Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2). Research Journal of Pharmacy and Technology, 13 (5). pp. 2181-2186. ISSN 0974-3618 http://dx.doi.org/10.5958/0974-360X.2020.00392.3 DOI:10.5958/0974-360X.2020.00392.3
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/
topic	Q Science (General) S Agriculture (General) T Technology (General)
spellingShingle	Q Science (General) S Agriculture (General) T Technology (General) Nadri, Muhammad Helmi Wan Salleh, Wan Mohd. Nuzul Hakimi Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)
description	The group X secreted phospholipase A2 (sPLA2-X) and cyclooxygenase-2 (COX-2) are enzymes involved in biosynthesis of prostaglandins, a potent mediator of inflammation. The sPLA2-X hydrolysed membrane phospholipids to arachidonic acid and further converted into prostaglandins by COX-2. Previous studies showed that naturally occurring phytochemicals reduced prostaglandins level in cell culture and animal models. In the present study, we investigated molecular interaction between ten phytochemicals from Piper species, with sPLA2-X and COX-2 using in silico molecular docking approaches for potential anti-inflammatory properties. The selected phytochemicals were subjected to docking simulation using Autodock 4.2 software. Docking results were compared with reference drugs including indomethacin, celecoxib and varespladib. The result identified cubebin as potential dual inhibitor of sPLA2-X and COX-2. This compound makes contact with protein target by forming hydrogen bonds and hydrophobic interactions. Cubebin is also predicted to have a lower COX-2 binding energy than indomethacin and celecoxib. Interaction of cubebin with sPLA2-X and COX-2 amino acids indicates the potential as dual enzyme inhibition activities. 1,*,
format	Article
author	Nadri, Muhammad Helmi Wan Salleh, Wan Mohd. Nuzul Hakimi
author_facet	Nadri, Muhammad Helmi Wan Salleh, Wan Mohd. Nuzul Hakimi
author_sort	Nadri, Muhammad Helmi
title	Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)
title_short	Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)
title_full	Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)
title_fullStr	Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)
title_full_unstemmed	Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)
title_sort	molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group x secreted phospholipase a2 (spla2-x) and cyclooxygenase-2 (cox-2)
publisher	Diva Enterprises Pvt. Ltd.
publishDate	2020
url	http://eprints.utm.my/id/eprint/92422/ http://dx.doi.org/10.5958/0974-360X.2020.00392.3
_version_	1726791449460080640
score	13.223943

Molecular docking studies of phytochemicals from piper species as potential dual inhibitor of group X secreted phospholipase A2 (SPLA2-X) and Cyclooxygenase-2 (COX-2)

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