Editorial: Noncovalent Interactions in N/O Heterocycles

Thamotharan Subbiah^1*M. Judith Percino²Diego Mauricio Gil³

• ¹SASTRA University, Thanjavur, India
• ²Benemerita Universidad Autonoma de Puebla, Puebla, Mexico
• ³Universidad Nacional de Tucuman, San Miguel de Tucumán, Argentina

Noncovalent interactions are often described as the "soft glue" of chemistry, yet their collective influence is anything but weak (Desiraju et al., 2011;Schneider, 2022). In nitrogen-and oxygen-containing heterocycles, these forces range from classical hydrogen bonds to σ-hole contacts (Frontera and Bauzá, 2021;Siddiqui et al., 2024) Second, N/O heterocycles remain exceptionally adaptable scaffolds, capable of engaging in charge-assisted hydrogen bonding, chalcogen bonding, π-stacking, and a range of electrostatic interactions. Third, coupling high-quality crystallographic data with modern theoretical methods is now indispensable for quantifying energetics, directionality, and interaction cooperativity. Increasingly, integrative methodologies that combine crystallography, computational chemistry, and structural database mining are driving new advances in supramolecular chemistry, drug discovery, and materials science (Spackman and Jayatilaka, 2009;Groom et al., 2016;Jelfs, 2022).C-H•••N, C-H•••O, C-H•••Cl, C-H•••S, π-πImportantly, the works in this Research Topic highlight how the study of weak interactions is evolving from simple qualitative descriptions toward predictive design principles. As computational power, theoretical techniques, and machine learning tools continue to grow (Tretiakov et al., 2025), we anticipate accelerated development of rational strategies for constructing functional molecular solids, biomimetic assemblies, and targeted smallmolecule therapeutics.