Design,synthesis, in silico analysis with PPAR‐γ receptor and study of non‐covalent interactions in unsymmetrical heterocyclic/phenyl fleximer |
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Authors: | Ved Prakash Singh Jayanta Dowarah Brilliant N. Marak Ashish Kumar Tewari |
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Abstract: | 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 C? H…O, C? H…N, C? H…л, and л…л, and so forth. |
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Keywords: | crystal docking, intra‐molecular fleximer intermolecular non‐covalent interactions PPAR‐γ |
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