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Anticancer Agents Med Chem. 2019 Sep 30. doi: 10.2174/1871520619666190930122137. [Epub ahead of print]

Synthesis, In Vitro Evaluation, Molecular Docking and DFT Studies of Some Phenyl Isothiocyanates as Anticancer Agents.

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Department of Chemistry, Nagaland University, Lumami-798627, Nagaland. India.
Biological Sciences and Technology Division, Biotechnology Group, CSIR- North East Institute of Science and Technology (NEIST), Academy of Scientific and Innovative Research, Jorhat, Assam-785006. India.
Chemical Sciences and Technology Division; CSIR- North East Institute of Science and Technology (NEIST), Jorhat, Assam-785006. India.



Isothiocyanates (ITCs) are small molecules having importance in synthetic organic chemistry, but their actual importance lies in their potential as anti-carcinogens. Through this piece of work an effort was made to assess the anti-cancer activity of some simple ITCs which can be synthesized through easy greener pathways.


Cell proliferation assay was done on ovarian cancer cells (PA-1) and non-tumorigenic ovarian epithelial cells (IOSE-364). Further, qRT-PCR for transcript expression levels of Spindlin1 and caspases in ovarian cancer cells and cell cycle analysis were performed. In silico studies were incorporated to understand the mode of ligand-protein interaction, ADME/Toxicity and drug-likeliness parameters. Density functional theory studies have been also been employed on the ITCs to assess their efficiency in anticancer activity.


An inexpensive, environmentally benign pathway had been developed for synthesizing a series of ITCs. Among the synthesized ITCs, NC6 showed the better cytotoxic effects as compared to its counterparts. Novel findings revealed that NC6 had 5-folds lower transcript expression levels of Spindlin1 and induced caspases 3 and 7 expressions assessed by qRT-PCR in ovarian cancer cells. Further, flow cytometry assay showed the cell cycle arrest at G1/S phase of cell cycle. The molecular docking studies revealed favorable binding affinities and the physiochemical parameters were predicted to be compatible for drug- likeliness.


The results demonstrated the possibility that small isothiocyanate molecules which can be synthesized by a simple green methodology, can pose as promising candidates for their application as anticancer agents.


Synthesis; anticancer; band gap energy; in silico; in vitro; isothiocyanates

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