Study of self-assembly features in 4H-pyrans: Synthesis, Hirshfeld surface, and energy framework analysis

Abstract

In this study, the 4H-pyran derivatives were synthesized and crystallized, and their structures were established by the single-crystal x-ray diffraction method. The importance of noncovalent interactions in the supramolecular framework of the 4H-pyrans was investigated and demonstrated. The supramolecular framework analysis showed that 4H-pyrans expand their network in crystal packing mainly by NH···N, NH···O, CH···N, CH···O hydrogen bonds, and CH···π interactions. The energy framework calculations showed the high contribution of electrostatic energy for the molecular pairs connected by NH···N interactions. Further, the molecular docking study was performed to study the noncovalent interactions between the 4H-pyran derivatives and the beta-adrenoreceptors (β1-AR and β2-AR). This gave insights about the antagonistic property of 4H-pyrans as anti-ischemic agents.