Journal of Pharmacy And Bioallied Sciences

ORIGINAL ARTICLE
Year
: 2020  |  Volume : 12  |  Issue : 6  |  Page : 836--840

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


Yeni Yeni1, Supandi Supandi1, Lusi P Dwita1, Suswandari Suswandari2, Maizatul S Shaharun3, Nonni S Sambudi3 
1 Department of Pharmacy, Universitas Muhammadiyah Prof. DR. HAMKA, Jakarta, Indonesia
2 Department of Postgraduate of Social Science Education, Universitas Muhammadiyah Prof. DR. HAMKA, Jakarta, Indonesia
3 Department of Fundamental & Applied Sciences, Universiti Teknologi PETRONAS, Perak, Malaysia

Correspondence Address:
Dr. Supandi Supandi
Department of Pharmacy, Universitas Muhammadiyah Prof. DR. HAMKA, Jl. Delima 2/4 Jakarta Timur.
Indonesia

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.


How to cite this article:
Yeni Y, Supandi S, Dwita LP, Suswandari S, Shaharun MS, Sambudi NS. Docking studies and molecular dynamics simulation of Ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor.J Pharm Bioall Sci 2020;12:836-840


How to cite this URL:
Yeni Y, Supandi S, Dwita LP, Suswandari S, Shaharun MS, Sambudi NS. Docking studies and molecular dynamics simulation of Ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor. J Pharm Bioall Sci [serial online] 2020 [cited 2022 Aug 16 ];12:836-840
Available from: https://www.jpbsonline.org/article.asp?issn=0975-7406;year=2020;volume=12;issue=6;spage=836;epage=840;aulast=Yeni;type=0