ISSN : 2663-2187

Exploring Catharanthus roseus-Derived Compounds for Targeting Estrogen Receptors: A Molecular Docking Approach in Cancer Therapy

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Kavana D K, Ch. Bhanupriya, Dinesh Sosalagere Manjegowda, Ganapati Bhat, Garima Gupta, Susha D, Sameer Sharma, Raghvendra HL
ยป doi: 10.48047/AFJBS.6.13.2024. 686-697

Abstract

Objective: Breast cancer affects people all over the world.To reduce tumor growth the drugs are developed from naturally occurring active ingredients like Catharanthus roseus, which are utilized as an anti-cancer agent and have many medical uses. The best ligand to utilize as a medication is determined via molecular docking and absorption, distribution, metabolism, and excretion (ADME) investigations. Methods: The Protein Data Bank (PDB) database was searched in order to retrieve the 3ERT protein. The phytocompounds were obtained by use of the IMPPAT database. These compounds as pharmacokinetic properties were assessed through the use of in silico ADME analysis. Molecular docking is done with PyRx. Results: The chosen Catharanthus roseus phytocompound showed encouraging interactions with the 3ERT protein in a molecular docking investigation, suggesting that it may be an inhibitor of breast cancer. Significant binding affinity was shown between Secologanin,Citric acid, Hirsutidin and 3ERT, indicating the need for more research. Additionally, the phytocompound had favorable pharmacokinetic characteristics, indicating its potential for use in drug development. Conclusion: With its encouraging binding affinity for the 3ERT protein, the phytocompounds Secologanin,Citric acid, Hirsutidin are used as viable therapeutic option for the treatment of breast cancer.

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