Neurodegenerative disease is one of the problems faced by postmenopausal women due to estrogen deficiency. Phytoestrogen compounds can be used as an alternative treatment for diseases caused by estrogen deficiency by binding to their receptors through the estrogen receptor (ER) dependent pathway. With in silico studies, this study aims to predict how phytoestrogen compounds will stop neurons from dying by using the dependent ER pathway. Genistein, daidzein, glycitein, formononetin, biochanin A, equol, pinoresinol, 4-methoxypinoresinol, eudesmin, α-amyrin, and β-amyrin compounds were prepared with ChemDraw Ultra 12.0. Then their pharmacokinetic and pharmacodynamic properties were examined using SwissADME. Geometry optimization of the compound was performed using Avogadro 1.0.1, and molecular docking of the compound to the ERα (1A52) and ERβ (5TOA) receptors was performed using AutoDock vina (PyRx 0.8). The interaction visualization stage was carried out with Biovia Discover Studio 2021, while the toxicity values of the compounds were analyzed using pkCSM and ProTox II. The results showed that the equol compound met the pharmacokinetic, pharmacodynamic, toxicity criteria, and had similarities with the native ligand 17β-estradiol. Equol compound inhibits neurodegeneration via an ER-dependent pathway by binding to ERα (1A52) and ERβ (5TOA) receptors.
Parkinson's disease (PD) can be triggered by overactive TLR2 due to α-synuclein abnormalities and aggregation. Marsilea crenata C. Presl. leaves inhibit neuroinflammatory progression. This study aimed to predict the antineuroinflammatory activity of M. crenata leaves with TLR2 (ID 3A7B) in an in silico study. The list of chemicals was collected through metabolite profiling with UPLC-QToF MS/MS, then analyzed for physicochemical properties using SwissADME and toxicity using the ProTox II online program. This analysis confirmed the molecule's safety for therapeutic use. ChemDraw 12.0 was used to build metabolite-profiled compounds. Avogadro 1.2.0 was utilized to optimize geometry, while PyRx 0.8 was used for Autodock Vina molecular docking. Agonist-TLR2 interactions were examined using docking results from Biovia Discovery Studio 2021. Tethering is valid; the program can be used because the RMSD is less than 2. The results showed that 6 of the 84 metabolite-profiled compounds were antagonistic to 3A7B and shared similar pharmacophore distances and amino acid linkages with N-acetyl-D-glucosamine, a native ligand of 3A7B. By binding to TLR2, the compounds from the ethyl acetate fraction of M. crenata leaves may potentially inhibit PD progression.
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