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�g l u c o p y r a n o s y l) � β � D � g l u c o p y r a n o s i d e) � 5 � 0 � β � D � g l u c o p y r a n o s i d e , 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 310 K. 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. © 2020 Wolters Kluwer Medknow Publications. All rights reserved.