Fig. 7 | Scientific Reports

Fig. 7

From: In-Silico discovery of 17alpha-hydroxywithanolide-D as potential neuroprotective allosteric modulator of NMDA receptor targeting Alzheimer’s disease

Fig. 7

Comprehensive Analysis of Molecular Interactions in NMDA-17alpha-hydroxywithanolide D Complex: (a) Molecular Dynamics Simulations Interactions: During the extensive molecular dynamics simulations of the NMDA-17alpha-hydroxywithanolide D complex, intricate molecular-level interactions were observed. (b) Interaction Bar Chart Panel: The bar chart panel above provides a graphical representation of ligand-interacting amino acid residues on the x-axis and their respective interaction percentages concerning the simulated timescale on the y-axis. (c) Timeline Representation of Interactions and Contacts: The timeline representation encapsulates a comprehensive summary of various contacts, including H-bonds, hydrophobic interactions, ionic interactions, and water bridges.

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