Isolation, structural characterization, and molecular docking studies on the bioactive compound from n-Hexane extract of (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. 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 (L.) DC.

Methods: n-Hexane extract using chromatographic techniques and structurally characterize them using spectroscopic techniques. Further, 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 (CHO) was isolated and identified from the aerial parts of 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.