relation: http://repository.uhamka.ac.id/id/eprint/4706/
title: Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas  L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor
creator: Yeni, Yeni
creator: Supandi Supandi, Supandi
creator: Lusi Putri Dwita, Lusi
creator: Suswandari, Suswandari
subject: Q Science (General)
description: 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
publisher: Wolters Kluwer Medknow
date: 2020-11-05
type: Article
type: PeerReviewed
format: text
language: en
identifier: http://repository.uhamka.ac.id/id/eprint/4706/1/JPharmBioallSci126836-2242964_061349.pdf
identifier:   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.      
relation: http://www.jpbsonline.org