Background:
Cichorium intybus is a perennial herb in the Asteraceae family that has significant ethano-medical properties and is utilized in Ayurveda and Unani therapy. The enzyme costunolide synthase contributes in the biosynthesis pathway of sesquiterpene lactones, which is thought to give the plant antimalarial action.
Methods:
This work uses several in-silico techniques along with docking experiments to show the structural and physiochemical characteristics of the enzyme costunolide synthase. Costunolide synthase protein interacts with lactucin and lactucopicrin with lower energy interactions of -4.99 kcal/mol for total 3 hydrogen bonds and -6.55 kcal/mol for total 2 hydrogen bonds, respectively. One domain named CYP 450 has been found which catalyzes a variety of oxidative reactions of a large number of structurally different compounds that are both endogenous and exogenous from all major domains of life. The mitochondrial cellular localization of protein was revealed with a maximum score of 1.833.
Results:
The phylogenetic study revealed that the enzyme costunolide synthase from Cichorium intybus has a greater resemblance to Cichorium endivia and Lactuca sativa of costunolide synthase. Molecular docking findings of sesquiterpene lactones (lactucin and lactucopicrin) with Plasmepsin II protein of P. falciparum parasites after clinical trials with sesquiterpene lactones may give the more evidences and explanations for the active involvement of lactucin and lactucopicrin as an antimalarial compound.
Conclusion:
This research will be used in future wet lab studies to figure out how the costunolide synthase enzyme regulates sesquiterpene lactones and to investigate additional regulatory enzyme involved in the synthesis of sesquiterpene lactones.
Background:
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.
Methods:
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).
Results:
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:
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.
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