Integrative Network Pharmacology and Molecular Docking Analysis Reveals Potent Inhibition of Ovarian Cancer-Associated Proteins by Curcuma Longa Derivatives

Nirali Patel

International Journal of Applied Nanotechnology

Integrative Network Pharmacology and Molecular Docking Analysis Reveals Potent Inhibition of Ovarian Cancer-Associated Proteins by Curcuma Longa Derivatives

Nirali Patel

Abstract

Objectives: A network pharmacology approach and molecular docking study were employed to explore how the active ingredients of Curcuma longa interact with protein targets associated with ovarian cancer. The objective was to explore the mechanism of action of these active ingredients. Methods: In this study, a total of 14 derivatives of Curcuma longa were selected to evaluate their binding affinity with specific target proteins (HLA, CDK-41, EGFR, Tumor suppressor p53 and BAX protein). Molecular docking was conducted using the virtual tool PyRx. Computational analysis was conducted using data and molecular structures obtained from Indian medicinal plants, as well as information from sources such as phytochemistry and therapeutics databases and PubChem. The protein structure underwent validation through several tools, such as PDBsum and BIOVIA Discovery Studio software. ADMET filters were utilized for the pharmacological assessment of the ligands, aiming to analyze their absorption, distribution, metabolism, excretion, and toxicity characteristics. Result: Based on the findings from the molecular docking study, it was observed that the ligands 3-beta-GlycocholicAcid, Cyclocurcumin, 3-Hydroxy-1,7-bis(4-hydroxyphenyl)-6-heptene-1,5-dione, and 1,5-Dihydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one exhibited the highest binding affinity with the targeted proteins. Conclusion: The derivatives of Curcuma longa have shown promising results in inhibiting various crucial enzymes and proteins linked to ovarian cancer. These findings suggest that these derivatives could serve as potential therapeutic targets for the treatment of ovarian cancer. However, further in vitro research is necessary to validate and reinforce these observations.

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How to cite

Nirali Patel. Integrative Network Pharmacology and Molecular Docking Analysis Reveals Potent Inhibition of Ovarian Cancer-Associated Proteins by Curcuma Longa Derivatives. International Journal of Applied Nanotechnology. 2023;9(1):45–67.

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Integrative Network Pharmacology and Molecular Docking Analysis Reveals Potent Inhibition of Ovarian Cancer-Associated Proteins by Curcuma Longa Derivatives

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