Noncovalent Interactions in N/O Heterocycles

Noncovalent interactions play a pivotal role in the formation, stability, and properties of molecular solids. These interactions, which include hydrogen bonding, van der Waals forces, π-π stacking, and dipole-dipole interactions, are crucial for the organization and functionality of molecular solids. Recently, σ-hole interaction such as halogen bond, tetrel bond, pnictogen bond etc., have attracted significant attention for their roles in the solid state. N/O-heterocycles are key components in many drug molecules due to their versatile chemical properties and their ability to interact with biological targets, contributing to selectivity and overall therapeutic efficacy. These heterocycles contain nitrogen (N) and/or oxygen (O) atoms within their ring structures, which play a critical role in the pharmacological activity of the drugs.

This Research Topic aims to provide a platform for discussing experimental and theoretical studies on novel N/O heterocyclic molecules to better understand various noncovalent interactions and their roles in supramolecular self-assembly, bioactivity, polymorphism, crystal engineering, and molecular recognition.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Supramolecular self-assembly mediated by noncovalent interactions in N/O heterocyclic compounds
• Crystal engineering using N/O-heterocyclic compounds
• Polymorphism in N/O-heterocyclic-based compounds
• Theoretical modeling of N/O heterocycles to elucidate the role of noncovalent interactions
• N/O heterocycles as inhibitors and their interactions with drug targets, including molecular docking and molecular dynamics simulations
• Analysis of noncovalent interactions using structural databases such as PDB and CSD
• Experimental studies on protein-ligand complexes

Keywords: Hydrogen bonds, σ-hole interactions, Crystal structure, DFT studies, Crystal engineering

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.