In-Silico Testing on the Activity of Flavonoids (Tamarixetin) as Natural Compounds in Reducing Blood Sugar Levels

EasyChair Preprint 10159

Abstract

Chromolaena Odorata is a plant from the Asteraceae family that grows rapidly from tropical origin, this plant is declared to have many chemical compounds that have medical steads. This work aimed at evaluating chemical compounds Tamarixetin dan Kaempferide from Chromolaena Odorata for antidiabetic based on reverse docking studies. Structures of chemical constituents of Chromolaena Odorata ( Tamarixetin) were collected from published literature. The water molecule and ligands were removed by using PyMOL v1.7.4.5 Software (Schrödinger). Molecular docking experiments were performed using the PyRx 0.8 software. Prediction and significant descriptors of Physicochemical Properties, Lipophilicity, Pharmacokinetics, and Druglikeness properties of the compounds were predicted using Swissadme. These findings that Chromolaena Odorata has better potential as an antidiabetic based on its binding affinity and intermolecular interactions. The binding affinity of Tamarixetin with Mitogen-activated protein kinase 1 is -7.3, while the binding affinity Mitogen-activated protein kinase 1  with the control compound metformin is -4,6. AMES Test showed that Tamarixetin is not carcinogenic. Druglikeness's prediction showed that Tamarixetin fulfills the rules of Lipinski, Ghose, Veber, Egan, and Muegge with a 0.55 Bioavailability Score.

Keyphrases: Chromolaena, Diabetes, Tamarixetin

@booklet{EasyChair:10159,
  author    = {Ulfah Widyastuti Arsal and Andi Ariyandy and Ika Yustisia and Sulfahri},
  title     = {In-Silico Testing on the Activity of Flavonoids (Tamarixetin) as Natural Compounds in Reducing Blood Sugar Levels},
  howpublished = {EasyChair Preprint 10159},
  year      = {EasyChair, 2023}}