Amentoflavone from Selaginella bryopteris leaf extracts modulate MAPK signaling - Molecular modeling study for therapeutic target analysis

Abstract

Background

Selaginella bryopteris (L.) is a pteridophytic herbaceous moss plant that grows in the wilderness and possesses phytochemicals that may exhibit therapeutic properties by altering some metabolic processes in the human body.

Purpose

The goal was to forecast human protein targets of phytochemical compounds from Selaginella bryopteris (L.) and to understand their behaviors.

Study design

The current research study has chosen to employ computational studies.

Methods

The PubChem identifiers of the Selaginella bryopteris (L.) compounds were translated into the SMILES notations and used to query the PASS database to predict human targets. Interaction networks were built for the corresponding proteins, molecular docking, molecular dynamics, and molecular mechanics. Poisson–Boltzmann surface area (MMPBSA) binding free energy calculations were performed.

Results

Finally, 61 possible human protein targets were established. The network of 56 proteins indicated that MAPK1, MAPK3 and MAPK14 are potential therapeutic targets with 18, 9 and 57 interacting nodes, respectively. The docking analysis calculated the binding energies to be -9.9, -10.3 and -10.2 Kcal/mol with MAPK1, MAPK3 and MAPK14, respectively. The MMPBSA analysis suggested that the binding conformations were well preserved up to 100 ns.

Conclusion

According to computational analysis, the compounds demonstrated anti-inflammatory, anti-proliferative, and pro-apoptotic effects by binding to the MAPK proteins. Subsequent research aims to characterize individual bioactive phytochemicals and their mode of action for possible pharmacological application.