Molecular structures, Hirshfeld analysis and biological investigations of isatin based thiosemicarbazones

The synthesized isatin thiosemicarbazone compounds (1–10) were well characterized by elemental analysis, and UV–Visible, FT-IR and NMR spectroscopic methods. The crystal structure of two of the compounds (6 and 9) was confirmed by single crystal X-ray crystallography. Hirshfeld surface analysis was...

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Bibliographic Details
Published in:Journal of molecular structure 2019-12, Vol.1198, p.126904, Article 126904
Main Authors: Saranya, Sivaraj, Haribabu, Jebiti, Vadakkedathu Palakkeezhillam, Vishnunarayanan Namboothiri, Jerome, Peter, Gomathi, Kannayiram, Rao, Kodagala Kameswara, Hara Surendra Babu, Velakaturi Hari, Karvembu, Ramasamy, Gayathri, Dasararaju
Format: Article
Language:English
Subjects:
Anti-inflammatory
Antioxidant
Cytotoxicity
Molecular docking
Phospholipase A2
Thiosemicarbazones
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Summary:The synthesized isatin thiosemicarbazone compounds (1–10) were well characterized by elemental analysis, and UV–Visible, FT-IR and NMR spectroscopic methods. The crystal structure of two of the compounds (6 and 9) was confirmed by single crystal X-ray crystallography. Hirshfeld surface analysis was performed to analyze the intermolecular interactions. The compounds were evaluated for their in vitro antioxidant and cytotoxicity against MCF-7 (breast) cancer cell line through DPPH and MTT assays, respectively. The results clearly indicated that compounds 5, 6, 7 and 8 showed significant antioxidant property and compound 7 exhibited greater cytotoxicity than the other compounds. Anti-inflammatory activity of the compounds was determined by in vitro PLA2 inhibition assay and in silico molecular docking study, which showed promising results for all the compounds. Synthesis and characterization of isatin based thiosemicarbazone compounds. The molecular structures of two compounds were confirmed by XRD technique. The compounds 5, 6, 7 and 8 showed significant antioxidant property and compound 7 exhibited greater cytotoxicity than the other compounds. The anti-inflammatory properties of compounds were screened by the molecular docking studies. [Display omitted] •Synthesis and characterization of isatin thiosemicarbazone derivatives.•Hirshfeld surface analysis to understand intermolecular interactions.•Antioxidant and cytotoxicity studies.•Anti-inflammatory potential was evaluated by in vitro and molecular docking studies.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2019.126904