期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1152, 期 -, 页码 101-114出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2017.09.086
关键词
Spirooxindole; Thioxothiazolidin-4-one; Hirshfeld surface analysis; DFT; Anti-microbial activity
资金
- Deanship of Scientific Research at King Saud University [RGP-257]
- OpenEyse Company
In this work, polycyclic heterocycles containing spirooxindole, pyrrolidine, and thioxothiazolidin-4-one rings have been synthesized via the regioselective 1,3-dipolar cycloaddition of azomethine ylide, which is generated in situ by the condensation of the dicarbonyl compound isatin and the secondary amino acid (L-proline), with 5-arylidine-2-thioxothiazolidin-4-one as the dipolarophile. The structure of the synthesized compounds 4a and 4b were determined by using X-ray single crystal diffraction, and also, Hirshfeld surface analysis were reported. Their geometric parameters were calculated using density functional theory at the B3LYP/6-311G (d,p) level of theory. Both compounds showed antimicrobial and antifungal activity better than selected standards (ampicillin and gentamicin in case of antibacterial activity and Amphotericin A and fluconazole in case of antifungal activity). Molecular docking study of the synthesized compounds indicated that phenyl group plays an important role in determination of compound interaction inside the receptors. (c) 2017 Elsevier B.V. All rights reserved.
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