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Screening And Docking Studies Of Phytocompounds For Targeting Breast Cancer Receptors And Proteins
Abstract
Phytocompounds, historically endorsed by Ayurveda, have long been recognized for their therapeutic potential in addressing various ailments, including complex diseases. Investigating their efficacy in breast cancer treatment has become a focus of research, employing molecular docking and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses.A study was conducted utilizing 40 selected phytocompounds to assess their impact on various breast cancer receptors and proteins. Molecular docking simulations were performed using iGEMDock and Biovia Discovery Studio to determine binding affinities. Additionally, pharmacological properties were analyzed via SwissADME, ChemAgg, and ProTox II, aiding in substantiating the research hypothesis.Among the tested phytocompounds, licoagrochalcone, betulinic acid, thymoquinone, and astragaloside IV demonstrated the most promising outcomes in terms of docking and analysis conducted through iGEMDock. Furthermore, these compounds exhibited favorable safety profiles, belonging to non-toxicity classes and adhering to Lipinski’s rule of five, with no more than three violations during ADME assessment. Notably, they did not display aggregative tendencies The findings underscore the potential of licoagrochalcone, betulinic acid, thymoquinone, and astragaloside IV as robust therapeutic candidates for breast cancer treatment. Their favorable molecular interactions, coupled with desirable pharmacological properties and safety profiles, suggest a promising avenue for further exploration and development in combating breast cancer.
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DOI: https://doi.org/10.37628/ijaba.v9i2.875
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