Docking studies and molecular dynamics simulation of Ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor

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–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.

Abstract licence: CC BY-NC-SA

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