@article{repository4706,
           title = {Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas
L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor},
            year = {2020},
           pages = {836--840},
       publisher = {Wolters Kluwer Medknow},
         journal = {Docking Studies and Molecular Dynamics Simulation of Ipomoea batatas L. Leaves Compounds as Lipoxygenase (LOX) Inhibitor},
          volume = {12},
           month = {November},
          number = {6},
        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-{\ensuremath{\beta}}-D-
glucopyranosyl)-{\ensuremath{\beta}}-D-glucopyranoside)-5-0-{\ensuremath{\beta}}-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},
             url = {http://www.jpbsonline.org},
          author = {Yeni, Yeni and Supandi Supandi, Supandi and Lusi Putri Dwita, Lusi and Suswandari, Suswandari}
}