Erna Susanti, Ciptati, Retty Ratnawati, Aulanni’am, Achmad Rudijanto
Catechins from Green tea clones GMB4 is the natural substance that have the potential to be developed as inhibitor of atherogenesis through LXR signaling. LXR is one of the signaling pathways that contribute to the inhibition of atherogenesis through mechanisms reverse cholesterol transport (RCT) and decreased LDL. There are two LXR isoforms in mammals, namely LXRα (NR1H3) and LXRβ (NR1H2). The results of molecular docking LXRα and LXRβ to Catechins showed the potential of Catechins as LXR agonists. The results of the analysis bioinformatics showed that bioactive compounds of Catechins have a great potential in the inhibition of atherogenesis. This analysis process was done using OpenBabel in Pyrx and docking was performed using Autodock vina in Pyrx. Visualization using PyMOL. To determine the sides of the interaction of molecular docking results using LigPlot +. All of isolates from Catechins have negative affinity energy, this shows all of the isolates have a strong affinity to LXR. The most potent as agonist LXR of Catechins showed that Epicathecin gallate (CID_107905) binds to LXR at many active sites including: Phe315, Leu260, Leu316, Ser228, Val263, Ile268, Glu301, Met298, Thr302. Further analysis revealed that these binding sites are maintained by hydrogen bonds with Ser264, Arg305, Asn225, Glu267. The interaction energy between LXR and Epicathecin gallate (CID_107905) is -9.86 Kcal/mol. © 2015, Sphinx Knowledge House. All rights reserved.
Brawijaya University, Malang, Indonesia; Pharmacy and Food Analysis Academy “Putra Indonesia Malang”, Indonesia; Dept. of Chemistry, Institute of Technology Bandung, Indonesia
