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• W3078298080 endingPage "129104" @default.
• W3078298080 startingPage "129104" @default.
• W3078298080 abstract "• Novel 4H-chromene derivatives (1C and 1F) were synthesized by the multicomponent condensation reaction and characterized. • The crystal structures of the two compounds were elucidated by single crystal X-ray diffraction method. • Non-covalent interactions were studied by Hirshfeld surface, enrichment ratio and interaction energy framework analysis. • Various physical and chemical properties of the electronic structures are studied by quantum computational studies. • The binding affinity of the compounds with DNA gyrase protein was elucidated by molecular docking studies. Two 4H-chromene derivatives (1C and 1F) were synthesized by the multicomponent condensation reactions (MCRs) and spectroscopically characterized. The 3-D structures of both the compounds were determined using single crystal X-ray diffraction method. The similar structural conformations are observed in both the compounds but they are stabilized with different packing modes. The supramolecular synthons constructed by strong hydrogen bond interactions plays a major role in the supramolecular self-assembly of molecules in the solid state. Hirshfeld surface analysis is used to assess the various intermolecular interactions in both the structure that driven the self-assembly of molecules in crystal lattices. The propensity of inter-molecular contacts to construct the supramolecular assembly were analyzed using enrichment ratios. The geometrical optimization of both the structures were done by electronic structure method using density functional theory (DFT) to identify the active sites and to explore the chemically reactive parameters of the molecules. Further, novel 1C and 1F compounds were docked with DNA gyrase protein of S. aureus to analyze the binding affinity with targeted protein." @default.
• W3078298080 created "2020-08-24" @default.
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• W3078298080 date "2021-02-01" @default.
• W3078298080 modified "2023-10-18" @default.
• W3078298080 title "Analysis of supramolecular self-assembly of two chromene derivatives: Synthesis, crystal structure, Hirshfeld surface, quantum computational and molecular docking studies" @default.
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• W3078298080 doi "https://doi.org/10.1016/j.molstruc.2020.129104" @default.
• W3078298080 hasPublicationYear "2021" @default.
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