Encoding Anticancer Potential of Zingerone: Bioinformatic and Molecular Docking Analysis Targeting Liver Cancer

Abstract

Liver cancer is the third-leading cause of cancer death globally, requiring research on molecular mechanisms for sustainable prevention and treatment. With expensive conventional drugs and severe side effects, novel medications are needed. Therefore, in the current investigation employing a bioinformatic approach, we explored the bioactive phytocompound zingerone for its anticancer efficacy targeting liver cancer. The study analyzed phytocompounds’ drug-like nature using SWISS ADME, finding them orally available and meeting Lipinski, Ghose, Veber, Egan, and Muegge rules. They showed good ADMET properties and strong interactions with apoptotic regulator target proteins, making them safe for commercial anticancer drugs. hGLUT, DDEFL1, HBx, BCl2 , AFP, NF kappa, and Heat Shock Protein 70 Shows good binding affinity in the range of -5.3 to -6.0 kcal/mol. The phytocompound zingerone shows good binding affinity with all target proteins (-5.8 to -6.0 kcal/mol), thereby possessing appreciable bonded and non-bonded interactions with the binding pockets of target proteins. This study’s findings could lead to the development of promising drug candidates for liver cancer, laying the foundation for the development of novel anticancer therapeutics.