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Design, synthesis, in silico analysis with PPAR ‐γ receptor and study of non‐covalent interactions in unsymmetrical heterocyclic/phenyl fleximer
Author(s) -
Singh Ved Prakash,
Dowarah Jayanta,
Marak Brilliant N.,
Tewari Ashish Kumar
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000215
Subject(s) - chemistry , phthalimide , covalent bond , linker , intermolecular force , single crystal , stereochemistry , acrylic acid , crystallization , organic chemistry , crystallography , molecule , polymer , monomer , computer science , operating system
This work deals with the design, synthesis, in silico analysis, crystallization, and the interpretation 2‐cyano‐3‐{4‐[2‐(phthalimid‐nyl)‐propoxy]‐phenyl}‐acrylic acid ethyl ester (7). Analog 7 is designed based on rosiglitazone. The quantitative analysis of Compound 7 has been performed through single‐crystal X‐Ray Diffraction (XRD) and Hirshfeld surface analysis. Fleximer 7 has studied the role of flexibility in non‐covalent interactions and binding affinity with PPAR‐γ receptors. Both phthalimide ring and phenyl rings are linked with propylene linker. 2‐cyano‐3‐{4‐[2‐(phthalimid‐nyl)‐propoxy]‐phenyl}‐acrylic acid ethyl ester has Z = 8 in the crystal packing and stabilized by intermolecular non‐covalent interactions like CH…O, CH…N, CH…л, and л…л, and so forth.