Lone pair-π interactions in biological systems: occurrence, function, and physical origin

Area of Science:

• Biochemistry
• Biophysics
• Structural Biology

Background:

• Lone pair-π interactions are recognized as supramolecular bonds.
• These interactions are increasingly documented in biological systems.
• They are often attributed to electrostatic forces.

Purpose of the Study:

• To highlight recent discoveries on the role of lone pair-π and anion-π interactions in biomolecules.
• To explore the physical origin of these interactions.
• To investigate the contribution of orbital interactions beyond electrostatics.

Main Methods:

• Review of recent scientific literature.
• Analysis of theoretical studies on lone pair-π interactions.
• Examination of specific cases like anion-flavin interactions.

Main Results:

• Lone pair-π interactions significantly stabilize biomolecular structure and affect function.
• Anion-π interactions play a critical role in biological systems.
• Theoretical work suggests orbital interactions, including charge-transfer, are important.

Conclusions:

• Lone pair-π interactions are vital for biomolecular stability and function.
• The physical origin involves more than just electrostatics, with charge-transfer playing a role.
• Further investigation into orbital interactions is warranted for a complete understanding.