Designing of Anticancer Therapeutical Strategies: Implications of Molecular Docking Studies of Phytochemicals of Cichorium Intybus to Metabolic Regulatory Enzymes

Abstract

Altered metabolism is a significant characteristic of cancer, with malignant cells exhibiting elevated levels of enzymes involved in bioenergetic and biosynthetic processes. Targeting metabolic enzymes has become a key approach in anticancer therapy, leading to the discovery of metabolic inhibitors such as 3-bromopyruvate (3-BP) with broad anticancer activity. Novel therapeutics are needed to treat and prevent this fatal disease, and natural substances are gaining attention as potentially safer alternatives to conventional therapies like chemotherapy. This study aimed to identify novel drug-like molecules for anticancer treatment using an in-silico approach. Twenty-eight phytocompounds from Cichorium intybus were selected for molecular docking against target enzymes involved in the TCA and glycolysis cycles and compared with 3-BP, a standard broad-spectrum anticancer drug, using Maestro (Schrodinger software). Comparison of docking scores revealed that the phytoconstituents of Cichorium intybus exhibited stronger binding to metabolic enzymes compared to 3-BP. Additionally, drug-likeness analysis using the admetSAR and Lipinski filter indicated that most of the selected phytoconstituents and 3-BP demonstrated desirable criteria as anticancer drugs. Conclusion This research offers insightful information about molecular interactions between phytoconstituents of Cichorium intybus, 3-BP, and metabolic enzymes. These findings may contribute to the development and optimization of therapeutic approaches against cancer, utilizing these phytoconstituents as ligands.