Repository Akfar Bumi Siliwangi
Prediction of Compounds from 96% Ethanol Extract of Marsilea crenata Presl. Leaves in Increasing Estrogen Receptor-a Activation
Description:
Women who experience menopause will experience estrogen deficiency which will have an
impact on their health; one of which will increase the risk of neurodegenerative. Phytoestrogen
compounds in Marsilea crenata are able to provide activity after binding to their receptors or through ER
dependent pathways. The research was conducted in silico with the molecular docking method using the
ER? (1A52) receptor. In silico analysis was carried out on the metabolite profiling compound of the 96%
ethanol extract of M. crenata leaves from the previous study. Sample preparation was carried out using
the Biovia Discovery Studio 2021 application to separate macromolecules and native ligands and
prepared to get a 3D structure using ChemDraw Ultra 12.0. then analyzed its pharmacokinetics and
pharmacodynamics with the SwissADME webtool. Furthermore, the geometry of the compound was
optimized using Avogadro 1.0.1 and molecular docking of the compound to the 1A52 receptor was
carried out using Autodock vina (PyRx 0.8). The interaction visualization stage was carried out with
Biovia Discover Studio 2021 and a toxicity test was carried out using the ProTox II online tool. The
results of the in-silico study showed that there were 6 compounds that met the pharmacokinetic and
pharmacodynamic criteria, toxicity, and had similar pharmacophore distances and amino acid binding
with native 17?-estradiol, a 1A52 agonist with anti-neuroinflammatory effect. So, 96% ethanol extract of
M. crenata leaves are predicted to have potential as an inhibitor of PD progression with an anti
neuroinflammatory mechanism.
Type:
Procceding
Document:
Diploma III Farmasi
Date:
23-06-2024
Author:
Burhan Ma’arif