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Non‐covalent weak interactions play a vital role in the stabilization of solid‐state structures. This manuscript describes the X‐ray crystallographic study of 4,6‐dimethyl‐2‐oxo‐1‐(3‐(p‐tolyloxy)propyl)‐1,2‐dihydropyridine‐3‐carbonitrile, an unsymmetrical fleximer. One aromatic ring and a heterocyclic ring (pyridone) are linked through trimethylene linker in this compound. The non‐covalent interactions observed in the solid state are studied using Hirshfeld surface and fingerprint analyses. The molecular solid is stabilized by C─H─O, C─H…N, C─H─л, and л─л interactions. Interaction energies for the most significant nonbonded contacts were calculated using CrystalExplorer17.

In this study, a series of four 4H-pyrans were synthesized by multicomponent reaction, crystallized, and single-crystal X-ray diffraction was used to obtain their molecular geometries. The supramolecular assembly of the molecules through noncovalent interactions was then studied and demonstrated. The weak intermolecular interactions in the molecular packing of compounds were further validated through Hirshfeld surface analysis. The synthesized compounds' biological activity was predicted in Pass prediction. A molecular docking study was employed to validate its activity by analyzing its binding affinity and mode in the binding pocket of the beta-adrenoreceptors (β 1 -AR and β 2 -AR). Results showed that ethyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate have good antiischemic activity and binding affinity to both the adrenoreceptors. This study further demonstrated the importance of non-covalent intermolecular interactions of 4H-pyrans in the formation of supramolecular self-assembly and contributions of weak interactions in binding affinity towards the target receptor. The studied compounds displayed distinctive intermolecular interactions of NÀ H…N, NÀ H…O hydrogen-bonding patterns and CÀ H…π and π…π close contact interactions.

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This work deals with the drug design, synthesis, crystallization, and the interpretation of 4,6-dimethyl-2-(3-(p-tolyloxy)propoxy)nicotinonitrile fleximer (1). The structural analysis of compound (1) is performed through single-crystal X-ray diffraction and Hirshfeld surface analysis. This fleximer in silico binding affinity is studied to analyze the role of flexibility in noncovalent binding affinity toward the COX-2 and mGluR2 receptor. Both pyridine ring and phenyl rings are linked with propylene linker. 4,6-Dimethyl-2-(3-(p-tolyloxy)propoxy)nicotinonitrile has Z = 4 in the crystal packing and is stabilized by intermolecular noncovalent interactions like C─H•

The synthesis of dihydropyridone derivatives has been reported by ring rearrangement of pyrans using iodine and formic acid as a catalyst separately. Dihydropyridones were crystallized subjected for single-crystal X-ray crystallography to acquire their structural parameters. The different non-covalent interactions involved within the supramolecular systems were studied and validated using Hirshfeld surface plot analysis. NÀ H•••O interactions between the lactam group dominate. Still, other non-covalent interactions such as CÀ Hand lone pair•••π systems act as the driving force in facilitating the self-assembly of the dihydropyridone supramolecules. The synthesized compounds were analyzed by in vitro techniques using human lung adenocarcinoma (A549) to evaluate their cytotoxic activities. Ethyl 4-(4-chlorophenyl)-5cyano-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate has shown the highest cytotoxicity among all the synthesized compounds. Molecular recognition properties of the dihydropyridone compounds were also studied, employing molecular docking tools to gain insight into the binding mode inside the allosteric binding pocket of the Eg5 protein through noncovalent interactions.

In this study, the 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitrile derivatives were synthesized, crystallized, and their molecular geometries were established by the SCXRD method. The significance of weak intermolecular interactions in the self‐assembly of 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles was then investigated. The supramolecular framework analysis indicated that 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles establish their network in self‐assembly mainly by N−H⋅⋅⋅O, N−H⋅⋅⋅N, C−H⋅⋅⋅O, C−H⋅⋅⋅C, C−H⋅⋅⋅N, and C−H⋅⋅⋅π interactions. The energy framework analysis revealed the dominant contribution of electrostatic energy in the crystal packing of the titled compounds. The PASS prediction of the titled compounds has shown a reasonably good affinity towards Insulin‐regulated aminopeptidase. Further, the molecular docking study with Insulin‐regulated aminopeptidase receptor has shown the higher affinity of the titled compounds to the zinc binding pocket over the other pockets.