Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor

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.

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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

Item Type:	Article
Subjects:	Q Science > Q Science (General)
Divisions:	Fakultas Farmasi dan Sains
Depositing User:	Supandi Supandi
Date Deposited:	16 Nov 2020 07:12
Last Modified:	16 Nov 2020 07:12
URI:	http://repository.uhamka.ac.id/id/eprint/4706

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