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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.

Author information

1
Department of Chemistry, Nagaland University, Lumami-798627, Nagaland. India.
2
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.
3
Chemical Sciences and Technology Division; CSIR- North East Institute of Science and Technology (NEIST), Jorhat, Assam-785006. India.

Abstract

BACKGROUND:

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.

METHODS:

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.

RESULTS:

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.

CONCLUSION:

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.

KEYWORDS:

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

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