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Caption
Figure 11: Density functional theory (DFT) analysis of fagopyrine before docking and during molecular dynamics simulation.
(A) Highest occupied molecular orbital (HOMO) distributions of fagopyrine in the pre-docking, 0 ns molecular dynamics (MD), and 100 ns MD conformations. (B) Lowest unoccupied molecular orbital (LUMO) distributions of fagopyrine in the corresponding structural states. (C) Molecular electrostatic potential (MEP) surfaces illustrating the electrostatic charge distribution before docking, immediately after complex formation (0 ns MD), and after 100 ns MD simulation.
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Copyright: © 2026 Sheikh et al. This is an open access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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