Effect of bioactive compounds of on proteins of Wnt/β catenin pathway in pulmonary hypertension by in silico approach.

Modulation of the Wnt/β-catenin signaling pathway may aid in discovering new medications for the effective management of pulmonary artery hypertension (PAH). Given the therapeutic potential of Mucuna pruriens in several diseases, the present study aimed to analyze interactions of different bioactive compounds of Mucuna pruriens plant seeds with Wnt/β-catenin pathway targeting its various components like Wnt 3a, Frizzled 1, LRP 5/6, β-catenin, Disheveled, cyclin D1 by in silico analysis. The proposed work is based on computational analysis including ADME/T properties, by a Swiss ADME server. To understand the molecular interaction pattern Schrodinger, suit a stand-alone software was used to predict the interaction of bioactive molecules of with target proteins that are involved in Wnt/ β catenin pathway. Further, the simulation pattern of the top docked complex was subjected to MD simulation in Desmond for 100 ns. Bioactive molecules from Mucuna Pruriens have drug-like properties and minimal toxicity. Further, the docking study revealed that among the nine compounds, three compounds (Gallic acid, L-dopa, and β-sitosterol) showed good interaction with target proteins. As gallic acid showed good interaction with all target proteins, the docked complex was subjected to MD simulation which was stable throughout the simulation time in terms of RMSD and RMSF. These findings suggest that the bioactive molecules of compounds have potential therapeutic value in the treatment of pulmonary vascular disease. Further, in vivo and in vitro studies are necessary to determine its efficacy and validate its pharmacological activity conclusively.