Isolation, structural characterization, and molecular docking studies on the bioactive compound from n-Hexane extract of Emilia sonchifolia (L.) DC against the pancreatic cancer target Aurora 2 Kinase.

OBJECTIVES: Natural flora historically has played a substantial part in drug development since they serve as active ingredients in medications and templates for the synthesis of novel pharmaceuticals. Emilia sonchifolia is a conventionally utilised therapeutic flora in Indian pharmacopoeia. Therefore, the current study is intended to separate, structurally describe and analyse the anti-pancreatic cancer potential of isolated natural bio-constituents from E. sonchifolia (L.) DC.

METHODS: n-Hexane extract using chromatographic techniques and structurally characterize them using spectroscopic techniques. Further, in silico molecular docking method was employed to investigate the bioactivity of the isolated compound against Aurora 2 Kinase (pancreatic cancer target protein).

RESULTS: A mixture of stigmasterol with straight-chain monounsaturated alcohol (C49H86O) was isolated and identified from the aerial parts of E. sonchifolia using chromatographic techniques. The docking results showed that the isolated natural compound of stigmasterol with straight-chain monounsaturated alcohol has good docking results compared with Food and Drug Administration-permitted medicine.

CONCLUSIONS: Based on the outcomes, it can be concluded that the stigmasterol with straight-chain monounsaturated alcohol may act as a novel inhibitor for Aurora 2 Kinase. In the future, it may lead to the development of drugs targeting Aurora 2 Kinase for the effective treatment of pancreatic cancer.