Interaction Prediction of Compounds Contained in Eleutherine Palmifolia with Serotonin, Norepinephrine, and BDNF Receptors by Computation

Abstract

Sherly Limantara, Masruroh Rahayu, Noorhamdani, Moch. Istiadjid Eddy Santoso

This study aims: to know the active compounds of Eleutherine palmifolia; and to predict the interaction between those compounds with serotonin, norepinephrine, and BDNF receptors by computation (in silico). Eleutherine palmifolia ethanolic extract was analyzed using LCMS at State Polytechnic of Malang. Proteins and ligans were prepared by Discovery Studio Client 3.5 and PyRx 0.8. Dockings were done using HEX 8.0, then interactions of proteins and ligands and energy bindings were analysed by Discovery Studio Client 3.5. Eleutherine palmifolia extract contains three dominant compounds, which are eleutherine, eleutherole, dan quercetin. These three compounds have a tendency to bind to 5HT1A, 5HT1B, 5HT1D, α2, and trkB receptors. The smallest energy binding is between 5HT1B and quercetin (-283.91 kJ / mol). The smallest average energy binding is at 5HT1B (-261.58 kJ / mol), while the largest is 5HT1A (-78.4 kJ / mol).