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

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 N & ndash;H & middot;& middot;& middot;N, N & ndash;H & middot;& middot;& middot;O, C & ndash;H & middot;& middot;& middot;N, C & ndash;H & middot;& middot;& middot;O hydrogen bonds, and C & ndash;H & middot;& middot;& middot;pi interactions. The energy framework calculations showed the high contribution of electrostatic energy for the molecular pairs connected by N & ndash;H & middot;& middot;& middot;N interactions. Further, the molecular docking study was performed to study the noncovalent interactions between the 4H-pyran derivatives and the beta-adrenoreceptors (beta 1-AR and beta 2-AR). This gave insights about the antagonistic property of 4H-pyrans as anti-ischemic agents.& nbsp; (c) 2022 Elsevier B.V. All rights reserved. <comment>Superscript/Subscript Available</comment