TY  - JOUR
N2  - 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 YGMâ??0a cyanidin 3â??0â??sophorosideâ??5â??0â??glucosede, YGMâ??0f cyanidin 3â??Oâ??(2â??0â??(6â??0â??(E)â??pâ??coumaroylâ??βâ??Dâ??g l u c o p y r a n o s y l) â?? β â?? D â?? g l u c o p y r a n o s i d e) â?? 5 â?? 0 â?? β â?? D â?? g l u c o p y r a n o s i d e , YGMâ??1a cyanidin 3â??(6,6â?²â??caffeylpâ??hydroxybenzoylsophoroside) â??5â??glucoside, YGMâ??1b cyanidin 3â??(6,6â?²â??dicaffeylsophor-oside)â??5â??glucoside, YGMâ??2 cyanidin 3â??(6â??caffeylsophoroside)â??5â??glucoside, YGMâ??3 cyanidin 3â??(6,6â?²â??caffeyl-ferulylsophoroside)â??5â??glucoside, YGMâ??4b peonidin 3â??(6,6â?²â??dicaffeylsophoroside)â??5â?? glucoside, YGMâ??5a peonidin 3â??(6,6â?²â??caffeylphydroxybenzo-ylsophoroside)â??5â??gluco-side, YGMâ??5b cyanidin 3â??6â??caffeylsophoroside)â??5â??glucosede, and YGMâ??6 peonidin 3â??(6,6â?²â??caffeylferulylsophoroside)â??5â??glucoside as LOX inhibitors, and also predict the stability of ligandâ??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 YGMâ??0a and YGMâ??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. © 2020 Wolters Kluwer Medknow Publications. All rights reserved.
IS  - 6
KW  - arachidonate 5 lipoxygenase; cyanidin 3 (6 caffeylsophoroside) 5 glucosede; cyanidin 3 (6 caffeylsophoroside) 5 glucoside; cyanidin 3 (6
KW  - 6' caffeyl ferulylsophoroside) 5 glucoside; cyanidin 3 (6
KW  - 6' caffeylp hydroxybenzoylsophoroside) 5 glucoside; cyanidin 3 (6
KW  - 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
KW  - 6' caffeylferulylsophoroside) 5 glucoside; peonidin 3 (6
KW  - 6' caffeylphydroxybenzo ylsophoroside) 5 glucoside; peonidin 3 (6
KW  - 6' dicaffeylsophoroside) 5 glucoside; serine; unclassified drug; zileuton
KW  -  Article; binding affinity; conformational transition; controlled study; hydrogen bond; molecular docking; molecular dynamics; plant leaf; priority journal; sweet potato
ID  - scholars12537
Y1  - 2020///
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096783513&doi=10.4103%2fjpbs.JPBS_103_20&partnerID=40&md5=fd8c8f2ad9a7d19847e4afe5c09425c8
JF  - Journal of Pharmacy and Bioallied Sciences
A1  - Yeni, Y.
A1  - Supandi, S.
A1  - Dwita, L.P.
A1  - Suswandari, S.
A1  - Shaharun, M.S.
A1  - Sambudi, N.S.
VL  - 12
AV  - none
N1  - cited By 3
TI  - Docking studies and molecular dynamics simulation of ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor
SP  - S836
SN  - 09757406
PB  - Wolters Kluwer Medknow Publications
EP  - S840
ER  -