eprintid: 12537
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/25/37
datestamp: 2023-11-10 03:27:05
lastmod: 2023-11-10 03:27:05
status_changed: 2023-11-10 01:48:57
type: article
metadata_visibility: show
creators_name: Yeni, Y.
creators_name: Supandi, S.
creators_name: Dwita, L.P.
creators_name: Suswandari, S.
creators_name: Shaharun, M.S.
creators_name: Sambudi, N.S.
title: Docking studies and molecular dynamics simulation of ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor
ispublished: pub
keywords: arachidonate 5 lipoxygenase; cyanidin 3 (6 caffeylsophoroside) 5 glucosede; cyanidin 3 (6 caffeylsophoroside) 5 glucoside; cyanidin 3 (6,6' caffeyl ferulylsophoroside) 5 glucoside; cyanidin 3 (6,6' caffeylp hydroxybenzoylsophoroside) 5 glucoside; cyanidin 3 (6,6' dicaffeylsophor oside) 5 glucoside; cyanidin 3 o sophoroside 5 o glucosede; cyanidin 3 o 2 o (6 o 4 coumaroyl beta dextro glucopyranosyl) beta dextro glucopyranoside 5 o beta dextro glucopyranoside; glycine; lipoxygenase inhibitor; peonidin 3 (6,6' caffeylferulylsophoroside) 5 glucoside; peonidin 3 (6,6' caffeylphydroxybenzo ylsophoroside) 5 glucoside; peonidin 3 (6,6' dicaffeylsophoroside) 5 glucoside; serine; unclassified drug; zileuton, Article; binding affinity; conformational transition; controlled study; hydrogen bond; molecular docking; molecular dynamics; plant leaf; priority journal; sweet potato
note: cited By 3
abstract: Background: Inflammatory mediators produced by cyclooxygenase (COX) and lipoxygenase (LOX) pathways are responsible for many human diseases, such as cancer, arthritis, and neurological disorders. Flavonoid-containing plants, such as Ipomoea batatas leaves, have shown potential anti-inflammatory activity. Objectives: This study aimed to predict the actions of 10 compounds in I. batatas leaves, which are YGM�0a cyanidin 3�0�sophoroside�5�0�glucosede, YGM�0f cyanidin 3�O�(2�0�(6�0�(E)�p�coumaroyl�β�D�g l u c o p y r a n o s y l) � β � D � g l u c o p y r a n o s i d e) � 5 � 0 � β � D � g l u c o p y r a n o s i d e , YGM�1a cyanidin 3�(6,6��caffeylp�hydroxybenzoylsophoroside) �5�glucoside, YGM�1b cyanidin 3�(6,6��dicaffeylsophor-oside)�5�glucoside, YGM�2 cyanidin 3�(6�caffeylsophoroside)�5�glucoside, YGM�3 cyanidin 3�(6,6��caffeyl-ferulylsophoroside)�5�glucoside, YGM�4b peonidin 3�(6,6��dicaffeylsophoroside)�5� glucoside, YGM�5a peonidin 3�(6,6��caffeylphydroxybenzo-ylsophoroside)�5�gluco-side, YGM�5b cyanidin 3�6�caffeylsophoroside)�5�glucosede, and YGM�6 peonidin 3�(6,6��caffeylferulylsophoroside)�5�glucoside as LOX inhibitors, and also predict the stability of ligand�LOX complex. Materials and Methods: The compounds were screened through docking studies using PLANTS. Also, the molecular dynamics simulation was conducted using GROMACS at 310 K. Results: The results showed that the most significant binding affinity toward LOX was shown by YGM�0a and YGM�0a, and the LOX complex in molecular dynamics simulation showed stability for 20 ns. Conclusion: Based on Docking Studies and Molecular Dynamics Simulation of I. Batatas Leaves compounds, YGM-0a was shown to be the most probable LOX inhibitor. © 2020 Wolters Kluwer Medknow Publications. All rights reserved.
date: 2020
publisher: Wolters Kluwer Medknow Publications
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096783513&doi=10.4103%2fjpbs.JPBS_103_20&partnerID=40&md5=fd8c8f2ad9a7d19847e4afe5c09425c8
id_number: 10.4103/jpbs.JPBS₁₀₃₂₀
full_text_status: none
publication: Journal of Pharmacy and Bioallied Sciences
volume: 12
number: 6
pagerange: S836-S840
refereed: TRUE
issn: 09757406
citation:   Yeni, Y. and Supandi, S. and Dwita, L.P. and Suswandari, S. and Shaharun, M.S. and Sambudi, N.S.  (2020) Docking studies and molecular dynamics simulation of ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor.  Journal of Pharmacy and Bioallied Sciences, 12 (6).  S836-S840.  ISSN 09757406