eprintid: 4706
rev_number: 6
eprint_status: archive
userid: 1558
dir: disk0/00/00/47/06
datestamp: 2020-11-16 07:12:21
lastmod: 2020-11-16 07:12:21
status_changed: 2020-11-16 07:12:21
type: article
metadata_visibility: show
creators_name: Yeni, Yeni
creators_name: Supandi Supandi, Supandi
creators_name: Lusi Putri Dwita, Lusi
creators_name: Suswandari, Suswandari
creators_id: yeni@uhamka.ac.id
creators_id: supandi@uhamka.ac.id
creators_id: lusi_putridwita@uhamka.ac.id
creators_id: suswandari@uhamka.ac.id
contributors_type: http://www.loc.gov/loc.terms/relators/AUT
contributors_type: http://www.loc.gov/loc.terms/relators/AUT
contributors_type: http://www.loc.gov/loc.terms/relators/AUT
contributors_type: http://www.loc.gov/loc.terms/relators/AUT
title: Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas
L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor
ispublished: pub
subjects: Q1
divisions: 12
abstract: 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–
glucopyranosyl)–β–D–glucopyranoside)–5–0–β–D–glucopyranoside],
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 310K. 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
date: 2020-11-05
date_type: published
publisher: Wolters Kluwer Medknow
official_url: http://www.jpbsonline.org
full_text_status: public
publication: Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor
volume: 12
number: 6
pagerange: 836-840
refereed: TRUE
citation:   Yeni, Yeni dan Supandi Supandi, Supandi dan Lusi Putri Dwita, Lusi dan Suswandari, Suswandari  (2020) Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor.  Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor, 12 (6).  pp. 836-840.      
document_url: http://repository.uhamka.ac.id/id/eprint/4706/1/JPharmBioallSci126836-2242964_061349.pdf