@article{scholars12537,
             doi = {10.4103/jpbs.JPBS{$_1$}{$_0$}{$_3$}{$_2$}{$_0$}},
          volume = {12},
            note = {cited By 3},
          number = {6},
           title = {Docking studies and molecular dynamics simulation of ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor},
            year = {2020},
           pages = {S836--S840},
         journal = {Journal of Pharmacy and Bioallied Sciences},
       publisher = {Wolters Kluwer Medknow Publications},
          author = {Yeni, Y. and Supandi, S. and Dwita, L. P. and Suswandari, S. and Shaharun, M. S. and Sambudi, N. S.},
            issn = {09757406},
        abstract = {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{\^a}??0a cyanidin 3{\^a}??0{\^a}??sophoroside{\^a}??5{\^a}??0{\^a}??glucosede, YGM{\^a}??0f cyanidin 3{\^a}??O{\^a}??(2{\^a}??0{\^a}??(6{\^a}??0{\^a}??(E){\^a}??p{\^a}??coumaroyl{\^a}??{\^I}2{\^a}??D{\^a}??g l u c o p y r a n o s y l) {\^a}?? {\^I}2 {\^a}?? D {\^a}?? g l u c o p y r a n o s i d e) {\^a}?? 5 {\^a}?? 0 {\^a}?? {\^I}2 {\^a}?? D {\^a}?? g l u c o p y r a n o s i d e , YGM{\^a}??1a cyanidin 3{\^a}??(6,6{\^a}?2{\^a}??caffeylp{\^a}??hydroxybenzoylsophoroside) {\^a}??5{\^a}??glucoside, YGM{\^a}??1b cyanidin 3{\^a}??(6,6{\^a}?2{\^a}??dicaffeylsophor-oside){\^a}??5{\^a}??glucoside, YGM{\^a}??2 cyanidin 3{\^a}??(6{\^a}??caffeylsophoroside){\^a}??5{\^a}??glucoside, YGM{\^a}??3 cyanidin 3{\^a}??(6,6{\^a}?2{\^a}??caffeyl-ferulylsophoroside){\^a}??5{\^a}??glucoside, YGM{\^a}??4b peonidin 3{\^a}??(6,6{\^a}?2{\^a}??dicaffeylsophoroside){\^a}??5{\^a}?? glucoside, YGM{\^a}??5a peonidin 3{\^a}??(6,6{\^a}?2{\^a}??caffeylphydroxybenzo-ylsophoroside){\^a}??5{\^a}??gluco-side, YGM{\^a}??5b cyanidin 3{\^a}??6{\^a}??caffeylsophoroside){\^a}??5{\^a}??glucosede, and YGM{\^a}??6 peonidin 3{\^a}??(6,6{\^a}?2{\^a}??caffeylferulylsophoroside){\^a}??5{\^a}??glucoside as LOX inhibitors, and also predict the stability of ligand{\^a}??LOX complex. Materials and Methods: The compounds were screened through docking studies using PLANTS. Also, the molecular dynamics simulation was conducted using GROMACS at 310 K. Results: The results showed that the most significant binding affinity toward LOX was shown by YGM{\^a}??0a and YGM{\^a}??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. {\^A}{\copyright} 2020 Wolters Kluwer Medknow Publications. All rights reserved.},
             url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096783513&doi=10.4103\%2fjpbs.JPBS\%5f103\%5f20&partnerID=40&md5=fd8c8f2ad9a7d19847e4afe5c09425c8},
        keywords = {arachidonate 5 lipoxygenase; cyanidin 3 (6 caffeylsophoroside) 5 glucosede; cyanidin 3 (6 caffeylsophoroside) 5 glucoside; cyanidin 3 (6,6' caffeyl ferulylsophoroside) 5 glucoside; cyanidin 3 (6,6' caffeylp hydroxybenzoylsophoroside) 5 glucoside; cyanidin 3 (6,6' dicaffeylsophor oside) 5 glucoside; cyanidin 3 o sophoroside 5 o glucosede; cyanidin 3 o 2 o (6 o 4 coumaroyl beta dextro glucopyranosyl) beta dextro glucopyranoside 5 o beta dextro glucopyranoside; glycine; lipoxygenase inhibitor; peonidin 3 (6,6' caffeylferulylsophoroside) 5 glucoside; peonidin 3 (6,6' caffeylphydroxybenzo ylsophoroside) 5 glucoside; peonidin 3 (6,6' dicaffeylsophoroside) 5 glucoside; serine; unclassified drug; zileuton, Article; binding affinity; conformational transition; controlled study; hydrogen bond; molecular docking; molecular dynamics; plant leaf; priority journal; sweet potato}
}