No abstract

No abstract

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.

No abstract