Cover Image

Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor

Malay medical manuscripts (MMM) discuss diseases and remedies according to Malay traditional medicine. One of them, MSS 3048, compiles a variety of diseases including shingles; a viral disease that manifests itself with neuropathic pain. One of the mechanisms that cause neuropathic pain is through t...

Full description

Saved in:
Bibliographic Details
Main Authors: Zulkifli, Farah Nazihah, Ahmad Nadzirin, Izzuddin
Format: Article
Language:English
Published: IIUM Press 2024
Subjects:
QD Chemistry
QH301 Biology
QK Botany
QR355 Virology
RM Therapeutics. Pharmacology
RS Pharmacy and materia medica
Online Access:http://irep.iium.edu.my/115936/1/115936_Plants%20with%20antinociceptive%20activity.pdf
http://irep.iium.edu.my/115936/
https://journals.iium.edu.my/ijahs/index.php/IJAHS/issue/view/36
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.iium.irep.115936
record_format dspace
spelling my.iium.irep.1159362024-11-26T02:00:03Z http://irep.iium.edu.my/115936/ Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor Zulkifli, Farah Nazihah Ahmad Nadzirin, Izzuddin QD Chemistry QH301 Biology QK Botany QR355 Virology RM Therapeutics. Pharmacology RS Pharmacy and materia medica Malay medical manuscripts (MMM) discuss diseases and remedies according to Malay traditional medicine. One of them, MSS 3048, compiles a variety of diseases including shingles; a viral disease that manifests itself with neuropathic pain. One of the mechanisms that cause neuropathic pain is through the activation of P2X4, an ionotropic receptor. Hence, one of the strategies for treating neuropathic pain is by inhibiting the receptor. However, current antinociceptive drug can cause serious side effects like respiratory depression. Thus, the goal is to identify potential compounds that can block P2X4 based on the information from MSS 3048 and in silico study. Firstly, the content of MSS 3048 was analysed to find the plants used for shingles. Then, the active compounds possessed by the plants were studied and the ones that had been shown to have antinociceptive effect based on literature studies were selected. Then the 3D structures of the plant's active ingredients were docked on the human P2X4 homology model using Autodock Vina software. The software produced results that showed the binding affinity of the active ingredients towards P2X4. The inhibitors’ affinity was compared to known ligands which are 5- (3-Bromophenyl)-1,3-dihydro-2H-benzofuro[3,2-e]-1,4-diazepin-2-one(5-BDBD), adenosine triphosphate (ATP), cytidine triphosphate (CTP) and α,β-methylene ATP (α,β-meATP) as a reference. The result shows that the top six compounds with high affinity towards P2X4 are dioscin, ampelopsin F, corilagin, ellagic acid pentoside, punicalin and proanthocyanidins. Then the top six compounds were analysed by looking at the chemical interaction. The compound that showed the highest potential was dioscin, one of the compounds from nipah palm, with binding affinity of -9.87 kcal/mol. This compound may have the potential to block P2X4 receptor and could be studied in in vitro and in vivo study before being used as treatment for shingles. IIUM Press 2024-11-18 Article PeerReviewed application/pdf en http://irep.iium.edu.my/115936/1/115936_Plants%20with%20antinociceptive%20activity.pdf Zulkifli, Farah Nazihah and Ahmad Nadzirin, Izzuddin (2024) Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor. International Journal of Allied Health Sciences, 8 (4). pp. 75-91. E-ISSN 2600-8491 https://journals.iium.edu.my/ijahs/index.php/IJAHS/issue/view/36 10.31436/ijahs.v8i4
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 QD Chemistry
QH301 Biology
QK Botany
QR355 Virology
RM Therapeutics. Pharmacology
RS Pharmacy and materia medica
spellingShingle QD Chemistry
QH301 Biology
QK Botany
QR355 Virology
RM Therapeutics. Pharmacology
RS Pharmacy and materia medica
Zulkifli, Farah Nazihah
Ahmad Nadzirin, Izzuddin
Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor
description Malay medical manuscripts (MMM) discuss diseases and remedies according to Malay traditional medicine. One of them, MSS 3048, compiles a variety of diseases including shingles; a viral disease that manifests itself with neuropathic pain. One of the mechanisms that cause neuropathic pain is through the activation of P2X4, an ionotropic receptor. Hence, one of the strategies for treating neuropathic pain is by inhibiting the receptor. However, current antinociceptive drug can cause serious side effects like respiratory depression. Thus, the goal is to identify potential compounds that can block P2X4 based on the information from MSS 3048 and in silico study. Firstly, the content of MSS 3048 was analysed to find the plants used for shingles. Then, the active compounds possessed by the plants were studied and the ones that had been shown to have antinociceptive effect based on literature studies were selected. Then the 3D structures of the plant's active ingredients were docked on the human P2X4 homology model using Autodock Vina software. The software produced results that showed the binding affinity of the active ingredients towards P2X4. The inhibitors’ affinity was compared to known ligands which are 5- (3-Bromophenyl)-1,3-dihydro-2H-benzofuro[3,2-e]-1,4-diazepin-2-one(5-BDBD), adenosine triphosphate (ATP), cytidine triphosphate (CTP) and α,β-methylene ATP (α,β-meATP) as a reference. The result shows that the top six compounds with high affinity towards P2X4 are dioscin, ampelopsin F, corilagin, ellagic acid pentoside, punicalin and proanthocyanidins. Then the top six compounds were analysed by looking at the chemical interaction. The compound that showed the highest potential was dioscin, one of the compounds from nipah palm, with binding affinity of -9.87 kcal/mol. This compound may have the potential to block P2X4 receptor and could be studied in in vitro and in vivo study before being used as treatment for shingles.
format Article
author Zulkifli, Farah Nazihah
Ahmad Nadzirin, Izzuddin
author_facet Zulkifli, Farah Nazihah
Ahmad Nadzirin, Izzuddin
author_sort Zulkifli, Farah Nazihah
title Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor
title_short Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor
title_full Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor
title_fullStr Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor
title_full_unstemmed Plants with antinociceptive activity from MSS 3048 for shingles treatment: a molecular docking study of the active compounds with P2X4 receptor
title_sort plants with antinociceptive activity from mss 3048 for shingles treatment: a molecular docking study of the active compounds with p2x4 receptor
publisher IIUM Press
publishDate 2024
url http://irep.iium.edu.my/115936/1/115936_Plants%20with%20antinociceptive%20activity.pdf
http://irep.iium.edu.my/115936/
https://journals.iium.edu.my/ijahs/index.php/IJAHS/issue/view/36
_version_ 1817841051582332928
score 13.223943

Similar Items